Projector augmented-wave method
Abstract
An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way. The method allows high-quality first-principles molecular-dynamics calculations to be performed using the original fictitious Lagrangian approach of Car and Parrinello. Like the LAPW method it can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function. The augmentation procedure is generalized in that partial-wave expansions are not determined by the value and the derivative of the envelope function at some muffin-tin radius, but rather by the overlap with localized projector functions. The pseudopotential approach based on generalized separable pseudopotentials can be regained by a simple approximation.
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Claims other papers make about this one
Each is checked against this paper’s own text: does it say what the citing paper says it does?
The PSP testing was performed in an automated fashion within the AiiDA infrastructure for reproducible computational science.
“We consider up to eight (depending on the element) publicly available PSP libraries for the PBE functional [8] and test them with the PWscf and Phonon codes of the Quantum ESPRESSO (QE) distribution [9] in an automated fashion within the framework of the AiiDA [10] infrastructure for reproducible computational science.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [8]
All tested PSP libraries are based on the PBE GGA exchange-correlation functional and include norm-conserving, ultrasoft, and projector-augmented wave pseudization approaches.
“All the tested PSP libraries are based on the generalized gradient approximation (GGA) for the exchangecorrelation functional of Perdew, Burke and Ernzerhof (PBE) [8] and they include the three main pseudization approaches [12]: norm-conserving (NC) [13], ultrasoft (US) [14] and projector-augmented wave (PAW) [15].”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [8]
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135 · see citing works
Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541 · see citing works
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
Vanderbilt, D. (1990) · Physical Review B · doi:10.1103/physrevb.41.7892 · Cited by 23,185 · see citing works
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887 · see citing works
Ryckaert, J., Ciccotti, G., & Berendsen, H. (1977) · Journal of Computational Physics · doi:10.1016/0021-9991(77)90098-5 · Cited by 19,525 · see citing works
A unified formulation of the constant temperature molecular dynamics methods
Nosé, S. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447334 · Cited by 17,163 · see citing works
Efficient pseudopotentials for plane-wave calculations
Troullier, N., & Martins, J. L. (1991) · Physical review. B, Condensed matter · doi:10.1103/physrevb.43.1993 · Cited by 16,073 · see citing works
Ground State of the Electron Gas by a Stochastic Method
Ceperley, D. M., & Alder, B. J. (1980) · Physical Review Letters · doi:10.1103/physrevlett.45.566 · Cited by 14,423 · see citing works
Unified Approach for Molecular Dynamics and Density-Functional Theory
Car, R., & Parrinello, M. (1985) · Physical Review Letters · doi:10.1103/physrevlett.55.2471 · Cited by 10,737 · see citing works
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
Verlet, L. (1967) · Physical Review · doi:10.1103/physrev.159.98 · Cited by 9,637 · see citing works
Andersen, O. (1975) · Physical review. B, Solid state · doi:10.1103/physrevb.12.3060 · Cited by 6,562 · see citing works
Efficacious Form for Model Pseudopotentials
Kleinman, L., & Bylander, D. M. (1982) · Physical Review Letters · doi:10.1103/physrevlett.48.1425 · Cited by 5,705 · see citing works
Norm-Conserving Pseudopotentials
Hamann, D. R., Schlüter, M., & Chiang, C. (1979) · Physical Review Letters · doi:10.1103/physrevlett.43.1494 · Cited by 4,511 · see citing works
Feynman, R. P. (1939) · Physical Review · doi:10.1103/physrev.56.340 · Cited by 3,864 · see citing works
Pseudopotentials that work: From H to Pu
Bachelet, G. B., Hamann, D. R., & Schluter, M. A. (1982) · Physical review. B, Condensed matter · doi:10.1103/physrevb.26.4199 · Cited by 3,379 · see citing works
Rappe, A. M., Rabe, K. M., Kaxiras, E., & Joannopoulos, J. D. (1990) · Physical review. B, Condensed matter · doi:10.1103/physrevb.41.1227 · Cited by 2,518 · see citing works
A technique for relativistic spin-polarised calculations
Koelling, D. D., & Harmon, B. N. (1977) · Journal of Physics C Solid State Physics · doi:10.1088/0022-3719/10/16/019 · Cited by 2,392 · see citing works
Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules
Pulay, P. (1969) · Molecular Physics · doi:10.1080/00268976900100941 · Cited by 2,390 · see citing works
Skriver, H. L. (1984) · Springer series in solid-state sciences · doi:10.1007/978-3-642-81844-8 · Cited by 1,815 · see citing works
Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic Lithium
Kohn, W., & Rostoker, N. (1954) · Physical Review · doi:10.1103/physrev.94.1111 · Cited by 1,806 · see citing works
Becke, A. D. (1992) · The Journal of Chemical Physics · doi:10.1063/1.463343 · Cited by 1,724 · see citing works
On the calculation of the energy of a Bloch wave in a metal
Korringa, J. (1947) · Physica · doi:10.1016/0031-8914(47)90013-x · Cited by 1,544 · see citing works
Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials
Laasonen, K. E., Pasquarello, A., Car, R., Lee, C., & Vanderbilt, D. H. (1993) · Physical review. B, Condensed matter · doi:10.1103/physrevb.47.10142 · Cited by 1,443 · see citing works
Boys, S. F. (1950) · Proceedings of the Royal Society of London A Mathematical and Physical Sciences · doi:10.1098/rspa.1950.0036 · Cited by 1,292 · see citing works
Optimized and transferable nonlocal separable ab initio pseudopotentials
Lin, J. S., Qteish, A., Payne, M. C., & Heine, V. (1993) · Physical review. B, Condensed matter · doi:10.1103/physrevb.47.4174 · Cited by 1,176 · see citing works
Generalized norm-conserving pseudopotentials
Hamann, D. R. (1989) · Physical review. B, Condensed matter · doi:10.1103/physrevb.40.2980 · Cited by 1,158 · see citing works
Bemerkung �ber die angen�herte G�ltigkeit der klassischen Mechanik innerhalb der Quantenmechanik
Ehrenfest, P. (1927) · The European Physical Journal A · doi:10.1007/bf01329203 · Cited by 1,142 · see citing works
Wave Functions in a Periodic Potential
Slater, J. C. (1937) · Physical Review · doi:10.1103/physrev.51.846 · Cited by 891 · see citing works
Efficient recursive computation of molecular integrals over Cartesian Gaussian functions
Obara, S., & Saika, A. (1986) · The Journal of Chemical Physics · doi:10.1063/1.450106 · Cited by 697 · see citing works
Electrons at the Fermi surface
Mott, N. F. (1981) · Contemporary Physics · doi:10.1080/00107518108231525 · Cited by 633 · see citing works
Non-singular atomic pseudopotentials for solid state applications
Kerker, G. P. (1980) · Journal of Physics C Solid State Physics · doi:10.1088/0022-3719/13/9/004 · Cited by 575 · see citing works
Ground-state properties of lanthanum: Treatment of extended-core states
Singh, D. J. (1991) · Physical review. B, Condensed matter · doi:10.1103/physrevb.43.6388 · Cited by 556 · see citing works
Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics
Laasonen, K. E., Car, R., Lee, C., & Vanderbilt, D. H. (1991) · Physical review. B, Condensed matter · doi:10.1103/physrevb.43.6796 · Cited by 533 · see citing works
Theory of ab initio molecular-dynamics calculations
Pastore, G., Smargiassi, E., & Buda, F. (1991) · Physical Review A · doi:10.1103/physreva.44.6334 · Cited by 339 · see citing works
Adiabaticity in first-principles molecular dynamics
Blöchl, P. E., & Parrinello, M. (1992) · Physical review. B, Condensed matter · doi:10.1103/physrevb.45.9413 · Cited by 323 · see citing works
Self-citationSimple molecular systems at very high density
Polian, A., Loubeyre, P., & Boccara, N. (1989) · Plenum Press eBooks · Cited by 320 · see citing works
Electronic Structure from the Point of View of the Local Atomic Environment
Heine, V. (1980) · Solid state physics · doi:10.1016/s0081-1947(08)60503-2 · Cited by 316 · see citing works
Generalized separable potentials for electronic-structure calculations
Blöchl, P. E. (1990) · Physical review. B, Condensed matter · doi:10.1103/physrevb.41.5414 · Cited by 313 · see citing works
Self-citationFirst-principles calculation of the electric-field gradient in hcp metals
Blaha, P., Schwarz, K., & Dederichs, P. H. (1988) · Physical review. B, Condensed matter · doi:10.1103/physrevb.37.2792 · Cited by 293 · see citing works
Methods in Computational Molecular Physics
Diercksen, G. H. F., & Wilson, S. S. (1983) · Springer eBooks · doi:10.1007/978-94-009-7200-1 · Cited by 281 · see citing works
First-principles calculations of hyperfine parameters
de Walle, C. G. V., & Blöchl, P. E. (1993) · Physical review. B, Condensed matter · doi:10.1103/physrevb.47.4244 · Cited by 252 · see citing works
Self-citationBasis-set-free local density-functional calculations of geometries of polyatomic molecules
Dickson, R. M., & Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.466134 · Cited by 189 · see citing works
Soler, J. M., & Williams, A. R. (1990) · Physical review. B, Condensed matter · doi:10.1103/physrevb.42.9728 · Cited by 161 · see citing works
King-Smith, R. D., Payne, M. C., & Lin, J. S. (1991) · Physical review. B, Condensed matter · doi:10.1103/physrevb.44.13063 · Cited by 151 · see citing works
Simple formula for the atomic forces in the augmented-plane-wave method
Soler, J. M., & Williams, A. R. (1989) · Physical review. B, Condensed matter · doi:10.1103/physrevb.40.1560 · Cited by 148 · see citing works
Full-potential linear muffin-tin-orbital method
Weyrich, K. H. (1988) · Physical review. B, Condensed matter · doi:10.1103/physrevb.37.10269 · Cited by 142 · see citing works
Adsorption and scanning-tunneling-microscope imaging of benzene on graphite and MoS2
Fisher, A. J., & Blöchl, P. E. (1993) · Physical Review Letters · doi:10.1103/physrevlett.70.3263 · Cited by 140 · see citing works
Self-citationTheory of magnetic and structural ordering in iron clusters
Chen, J. L., Wang, C. S., Jackson, K. A., & Pederson, M. R. (1991) · Physical review. B, Condensed matter · doi:10.1103/physrevb.44.6558 · Cited by 106 · see citing works
Density functional pseudopotential studies of molecular geometries, vibrations, and binding energies
Chen, H., Krasowski, M. D., & FitzGerald, G. B. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464479 · Cited by 86 · see citing works
Hypothetical Carbon Modifications Derived from Zeolite Frameworks
Nesper, R., Vogel, K.-H., & Blöchl, P. E. (1993) · Angewandte Chemie International Edition in English · doi:10.1002/anie.199307011 · Cited by 75 · see citing works
Self-citationComputations for the Nano-Scale
(1993) · Springer eBooks · doi:10.1007/978-94-011-1956-6 · Cited by 63 · see citing works
Force calculations in the density functional formalism
Harris, J., Jones, R., & Müller, J. E. (1981) · The Journal of Chemical Physics · doi:10.1063/1.442546 · Cited by 58 · see citing works
Margl, P. M., Schwarz, K., & Blöchl, P. E. (1994) · The Journal of Chemical Physics · doi:10.1063/1.466814 · Cited by 50 · see citing works
Self-citationInteratomic Potential and Structural Stability
Terakura, K., & Akai, H. (1993) · Springer series in solid-state sciences · doi:10.1007/978-3-642-84968-8 · Cited by 40 · see citing works
Schwarz, K., & Blaha, P. (1992) · Zeitschrift für Naturforschung A · doi:10.1515/zna-1992-1-234 · Cited by 37 · see citing works
Electronic structure of the Fe2 molecule in the local-spin-density approximation
Dhar, S., & Kestner, N. R. (1988) · Physical Review A · doi:10.1103/physreva.38.1111 · Cited by 29 · see citing works
Simultaneous solution of diagonalization and self-consistency problems for transition-metal systems
Singh, D. J. (1989) · Physical review. B, Condensed matter · doi:10.1103/physrevb.40.5428 · Cited by 25 · see citing works
Augmented-plane-wave calculations on small molecules
Serena, P. A., Baratoff, A., & Soler, J. M. (1993) · Physical review. B, Condensed matter · doi:10.1103/physrevb.48.2046 · Cited by 24 · see citing works
Soler, J. M., & Williams, A. R. (1993) · Physical review. B, Condensed matter · doi:10.1103/physrevb.47.6784 · Cited by 24 · see citing works
Singh, D. J., Krakauer, H., Haas, C., & Liu, A. W. K. (1992) · Physical review. B, Condensed matter · doi:10.1103/physrevb.46.13065 · Cited by 22 · see citing works
Alternative approach to separable first-principles pseudopotentials
Goedecker, S., & Maschke, K. (1990) · Physical review. B, Condensed matter · doi:10.1103/physrevb.42.8858 · Cited by 18 · see citing works
Flagged first, then by citations
Cited by
Sorted by citations
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652 · see citing works
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307 · see citing works
Kresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 75,541 · see citing works
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, P., Stefano Baroni, A., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,336 · see citing works
First principles phonon calculations in materials science
Togo, A., & Tanaka, I. (2015) · Scripta Materialia · doi:10.1016/j.scriptamat.2015.07.021 · Cited by 11,493 · see citing works
A fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723 · see citing works
Black phosphorus field-effect transistors
Li, L., Yu, Y., Ye, G. J., Ge, Q. Q., Ou, X., Wu, H., Feng, D. L., Chen, X. H., & Zhang, Y. (2014) · Nature Nanotechnology · doi:10.1038/nnano.2014.35 · Cited by 8,380 · see citing works
Advanced capabilities for materials modelling with Q <scp>uantum</scp> ESPRESSO
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., et al. (2017) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/aa8f79 · Cited by 8,361 · see citing works
Separable dual-space Gaussian pseudopotentials
Goedecker, S., Teter, M. P., & Hutter, J. (1996) · Physical review. B, Condensed matter · doi:10.1103/physrevb.54.1703 · Cited by 7,478 · see citing works
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
Valiev, M., Bylaska, E. J., Govind, N., Kowalski, K., Straatsma, T. P., van Dam, H. J. J., Wang, D., Nieplocha, J., Aprà, E., Windus, T. L., et al. (2010) · Computer Physics Communications · doi:10.1016/j.cpc.2010.04.018 · Cited by 5,794 · see citing works
Togo, A., Oba, F., & Tanaka, I. (2008) · Physical Review B · doi:10.1103/physrevb.78.134106 · Cited by 5,453 · see citing works
Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond
Häfner, J. (2008) · Journal of Computational Chemistry · doi:10.1002/jcc.21057 · Cited by 5,206 · see citing works
Van der Waals density functionals applied to solids
Klimeš, J., Bowler, D. R., & Michaelides, A. (2011) · Physical Review B · doi:10.1103/physrevb.83.195131 · Cited by 4,624 · see citing works
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468 · see citing works
High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
Qiao, J., Kong, X., Hu, Z.-X., Yang, F., & Ji, W. (2014) · Nature Communications · doi:10.1038/ncomms5475 · Cited by 4,416 · see citing works
Electronic excitations: density-functional versus many-body Green’s-function approaches
Onida, G., Reining, L., & Rubio, A. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.601 · Cited by 4,155 · see citing works
Theoretical surface science and catalysis—calculations and concepts
Hammer, B., & Nørskov, J. K. (2000) · Advances in Catalysis · doi:10.1016/s0360-0564(02)45013-4 · Cited by 3,972 · see citing works
LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
Maintz, S., Deringer, V. L., Tchougréeff, A. L., & Dronskowski, R. (2016) · Journal of Computational Chemistry · doi:10.1002/jcc.24300 · Cited by 3,723 · see citing works
Chemical accuracy for the van der Waals density functional
Klimeš, J., Bowler, D. R., & Michaelides, A. (2010) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/22/2/022201 · Cited by 3,587 · see citing works
Linear optical properties in the projector-augmented wave methodology
Gajdoš, M., Hummer, K., Kresse, G., Furthmüller, J., & Bechstedt, F. (2006) · Physical Review B · doi:10.1103/physrevb.73.045112 · Cited by 3,514 · see citing works
Optimized norm-conserving Vanderbilt pseudopotentials
Hamann, D. R. (2013) · Physical Review B · doi:10.1103/physrevb.88.085117 · Cited by 3,379 · see citing works
Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium
Cahangirov, S., Topsakal, M., Aktürk, E., Şahin, H., & Çiraci, S. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.236804 · Cited by 3,352 · see citing works
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets
Deringer, V. L., Tchougréeff, A. L., & Dronskowski, R. (2011) · The Journal of Physical Chemistry A · doi:10.1021/jp202489s · Cited by 3,317 · see citing works
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
Mathew, K., Sundararaman, R., Letchworth-Weaver, K., Arias, T. A., & Hennig, R. G. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4865107 · Cited by 3,196 · see citing works
Simultaneous phase and size control of upconversion nanocrystals through lanthanide doping
Wang, F., Han, Y., Lim, C. S., Lu, Y., Wang, J., Xu, J., Chen, H., Zhang, C., Hong, M., & Liu, X. (2010) · Nature · doi:10.1038/nature08777 · Cited by 3,147 · see citing works
ShengBTE: A solver of the Boltzmann transport equation for phonons
Li, W., Carrete, J., A. Katcho, N., & Mingo, N. (2014) · Computer Physics Communications · doi:10.1016/j.cpc.2014.02.015 · Cited by 3,147 · see citing works
First-principles computation of material properties: the ABINIT software project
Gonze, X., Beuken, J.-M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G., Sindic, L., Verstraete, M. J., Gilles Zérah, A., Jollet, F., et al. (2002) · Computational Materials Science · doi:10.1016/s0927-0256(02)00325-7 · Cited by 3,094 · see citing works
First-principles calculations for point defects in solids
Freysoldt, C., Grabowski, B., Hickel, T., Neugebauer, J., Kresse, G., Janotti, A., & de Walle, C. G. V. (2014) · Reviews of Modern Physics · doi:10.1103/revmodphys.86.253 · Cited by 3,046 · see citing works
cp2k: atomistic simulations of condensed matter systems
Hutter, J., Iannuzzi, M., Schiffmann, F., & VandeVondele, J. (2013) · Wiley Interdisciplinary Reviews Computational Molecular Science · doi:10.1002/wcms.1159 · Cited by 3,019 · see citing works
Crystal structure prediction via particle-swarm optimization
Wang, Y., Lv, J., Zhu, L., & Ma, Y. (2010) · Physical Review B · doi:10.1103/physrevb.82.094116 · Cited by 2,743 · see citing works
Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs
Mannix, A. J., Zhou, X., Kiraly, B., Wood, J. D., Alducin, D., Myers, B. D., Liu, X., Fisher, B., Santiago, U., Guest, J. R., et al. (2015) · Science · doi:10.1126/science.aad1080 · Cited by 2,732 · see citing works
ABINIT: First-principles approach to material and nanosystem properties
Gonze, X., Amadon, B., Anglade, P.-M., Beuken, J.-M., François Bottin, A., Boulanger, P., Bruneval, F., Caliste, D., Caracas, R., Côté, M., et al. (2009) · Computer Physics Communications · doi:10.1016/j.cpc.2009.07.007 · Cited by 2,676 · see citing works
Enhanced catalytic activity in strained chemically exfoliated WS2 nanosheets for hydrogen evolution
Voiry, D., Yamaguchi, H., Li, J., Silva, R., Alves, D. C. B., Fujita, T., Chen, M., Asefa, T., Shenoy, V. B., Eda, G., et al. (2013) · Nature Materials · doi:10.1038/nmat3700 · Cited by 2,641 · see citing works
Gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2
Deng, Y., Yu, Y., Song, Y., Zhang, J., Wang, N., Sun, Z., Yi, Y., Wu, Y., Wu, S., Zhu, J., et al. (2018) · Nature · doi:10.1038/s41586-018-0626-9 · Cited by 2,620 · see citing works
Oganov, A. R., & Glass, C. W. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2210932 · Cited by 2,596 · see citing works
Activating lattice oxygen redox reactions in metal oxides to catalyse oxygen evolution
Grimaud, A., Díaz‐Morales, O., Han, B., Hong, W. T., Lee, Y., Giordano, L., Stoerzinger, K. A., Koper, M. T. M., & Shao‐Horn, Y. (2017) · Nature Chemistry · doi:10.1038/nchem.2695 · Cited by 2,551 · see citing works
Screened hybrid density functionals applied to solids
Paier, J. A., Marsman, M., Hummer, K., Kresse, G., Gerber, I. C., & Ángyán, J. G. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2187006 · Cited by 2,454 · see citing works
Homogeneously dispersed multimetal oxygen-evolving catalysts
Zhang, B., Zheng, X., Voznyy, O., Comin, R., Bajdich, M., García-Melchor, M., Han, L., Xu, J., Liu, M., Zheng, L., et al. (2016) · Science · doi:10.1126/science.aaf1525 · Cited by 2,447 · see citing works
Janotti, A., & de Walle, C. G. V. (2007) · Physical Review B · doi:10.1103/physrevb.76.165202 · Cited by 2,440 · see citing works
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Kirklin, S. J., Saal, J. E., Meredig, B., Thompson, A. E., Doak, J. W., Aykol, M., Rühl, S., & Wolverton, C. M. (2015) · npj Computational Materials · doi:10.1038/npjcompumats.2015.10 · Cited by 2,385 · see citing works
Xie, J., Zhang, J., Li, S., Grote, F., Zhang, X., Zhang, H., Wang, R., Lei, Y., Pan, B., & Xie, Y. (2013) · Journal of the American Chemical Society · doi:10.1021/ja408329q · Cited by 2,350 · see citing works
Discovery of a Three-Dimensional Topological Dirac Semimetal, Na <sub>3</sub> Bi
Liu, Z. K., Zhou, B., Zhang, Y., Wang, Z. J., Weng, H. M., Prabhakaran, D., Mo, S.-K., Shen, Z. X., Fang, Z., Dai, X., et al. (2014) · Science · doi:10.1126/science.1245085 · Cited by 2,328 · see citing works
Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 272 · see citing works
Efficient and stable emission of warm-white light from lead-free halide double perovskites
Luo, J., Wang, X., Li, S., Liu, J., Guo, Y., Niu, G., Li, Y., Fu, Y., Gao, L., Dong, Q., et al. (2018) · Nature · doi:10.1038/s41586-018-0691-0 · Cited by 2,255 · see citing works
Tang, Q. H., Zhou, Z. P., & Shen, P. (2012) · Journal of the American Chemical Society · doi:10.1021/ja308463r · Cited by 2,254 · see citing works
Şahin, H., Cahangirov, S., Topsakal, M., Bekaroglu, E., Aktürk, E., Senger, R. T., & Çiraci, S. (2009) · Physical Review B · doi:10.1103/physrevb.80.155453 · Cited by 2,198 · see citing works
Enkovaara, J., Rostgaard, C., Mortensen, J. J., Chen, J., Dułak, M., Ferrighi, L., Gavnholt, J., Glinsvad, C., Haikola, V., Hansen, H. A., et al. (2010) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/22/25/253202 · Cited by 2,196 · see citing works
Alloy Negative Electrodes for Li-Ion Batteries
Obrovac, M. N., & Chevrier, V. L. (2014) · Chemical Reviews · doi:10.1021/cr500207g · Cited by 2,188 · see citing works
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
van Setten, M. J., Giantomassi, M., Bousquet, É., Verstraete, M. J., Hamann, D. R., Gonze, X., & Rignanese, G. (2018) · Computer Physics Communications · doi:10.1016/j.cpc.2018.01.012 · Cited by 2,181 · see citing works
Accurate and efficient algorithm for Bader charge integration
Yu, M., & Trinkle, D. R. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3553716 · Cited by 2,175 · see citing works
A Universal Method to Produce Low–Work Function Electrodes for Organic Electronics
Zhou, Y., Fuentes‐Hernandez, C., Shim, J., Meyer, J., Giordano, A. J., Li, H., Winget, P., Papadopoulos, T. A., Cheun, H., Kim, J., et al. (2012) · Science · doi:10.1126/science.1218829 · Cited by 2,143 · see citing works
Ruddlesden–Popper Hybrid Lead Iodide Perovskite 2D Homologous Semiconductors
Stoumpos, C. C., Cao, D. H., Clark, D. J., Young, J., Rondinelli, J. M., Jang, J. I., Hupp, J. T., & Kanatzidis, M. G. (2016) · Chemistry of Materials · doi:10.1021/acs.chemmater.6b00847 · Cited by 2,135 · see citing works
Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)
Anasori, B., Xie, Y., Beidaghi, M., Lu, J., Hosler, B. C., Hultman, L., Kent, P. R. C., Gogotsi, Y. G., & Barsoum, M. W. (2015) · ACS Nano · doi:10.1021/acsnano.5b03591 · Cited by 2,122 · see citing works
Atomic packing and short-to-medium-range order in metallic glasses
Sheng, H. W., Luo, W., Alamgir, F. M., Bai, J., & Ma, E. (2006) · Nature · doi:10.1038/nature04421 · Cited by 2,097 · see citing works
Quantum spin Hall effect in two-dimensional transition metal dichalcogenides
Qian, X., Liu, J., Fu, L., & Li, J. (2014) · Science · doi:10.1126/science.1256815 · Cited by 2,053 · see citing works
Real-space grid implementation of the projector augmented wave method
Mortensen, J. J., Hansen, L. B., & Jacobsen, K. W. (2005) · Physical Review B · doi:10.1103/physrevb.71.035109 · Cited by 2,050 · see citing works
Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe
Zhao, L., Tan, G., Hao, S., He, J., Pei, Y., Chi, H., Wang, H., Gong, S., Xu, H., Dravid, V. P., et al. (2015) · Science · doi:10.1126/science.aad3749 · Cited by 2,030 · see citing works
Pseudopotentials periodic table: From H to Pu
Dal Corso, A. (2014) · Computational Materials Science · doi:10.1016/j.commatsci.2014.07.043 · Cited by 2,016 · see citing works
Photochemical route for synthesizing atomically dispersed palladium catalysts
Liu, P., Zhao, Y. H., Qin, R., Mo, S., Chen, G., Gu, L., Chevrier, D. M., Zhang, P., Guo, Q., Zang, D., et al. (2016) · Science · doi:10.1126/science.aaf5251 · Cited by 2,001 · see citing works
Enhanced electrocatalytic CO2 reduction via field-induced reagent concentration
Liu, M., Pang, Y., Zhang, B., De Luna, P., Voznyy, O., Xu, J., Zheng, X., Dinh, C. T., Fan, F., Cao, C., et al. (2016) · Nature · doi:10.1038/nature19060 · Cited by 2,000 · see citing works
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
Smidstrup, S., Markussen, T., Vancraeyveld, P., Wellendorff, J., Schneider, J., Gunst, T., Verstichel, B., Stradi, D., Khomyakov, P. A., Vej-Hansen, U. G., et al. (2019) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/ab4007 · Cited by 1,985 · see citing works
Wannier90 as a community code: new features and applications
Pizzi, G., Vitale, V., Arita, R., Blügel, S., Freimuth, F., Géranton, G., Gibertini, M., Gresch, D., Johnson, C., Koretsune, T., et al. (2019) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/ab51ff · Cited by 1,969 · see citing works
High-performance transition metal–doped Pt 3 Ni octahedra for oxygen reduction reaction
Huang, X., Zhao, Z., Cao, L., Chen, Y., Zhu, E., Lin, Z., Li, M., Yan, A., Zettl, A. K., Wang, Y., et al. (2015) · Science · doi:10.1126/science.aaa8765 · Cited by 1,895 · see citing works
A hybrid Gaussian and plane wave density functional scheme
LIPPERT, B. G., Hutter, J., & PARRINELLO, M. (1997) · Molecular Physics · doi:10.1080/002689797170220 · Cited by 1,878 · see citing works
Accurate and efficient algorithm for Bader charge integrationPreprint
Yu, M., & Trinkle, D. R. (2010) · Cited by 1,870 · see citing works
Huang, Z.-F., Song, J., Du, Y., Xi, S., Dou, S., Nsanzimana, J. M. V., Wang, C., Xu, Z. J., & Wang, X. (2019) · Nature Energy · doi:10.1038/s41560-019-0355-9 · Cited by 1,858 · see citing works
Zhang, J., Zhao, Y., Guo, X. Y., Chen, C., Dong, C., Liu, R., Han, C., Li, Y., Gogotsi, Y. G., & Wang, G. (2018) · Nature Catalysis · doi:10.1038/s41929-018-0195-1 · Cited by 1,841 · see citing works
All-electron magnetic response with pseudopotentials: NMR chemical shifts
Pickard, C. J., & Mauri, F. (2001) · Physical review. B, Condensed matter · doi:10.1103/physrevb.63.245101 · Cited by 1,835 · see citing works
Vapour phase growth and grain boundary structure of molybdenum disulphide atomic layers
Najmaei, S., Liu, Z., Zhou, W., Zou, X., Shi, G., Lei, S., Yakobson, B. I., Idrobo, J. C., Ajayan, P. M., & Lou, J. (2013) · Nature Materials · doi:10.1038/nmat3673 · Cited by 1,834 · see citing works
Active sites for CO 2 hydrogenation to methanol on Cu/ZnO catalysts
Kattel, S. P., Ramírez, P. J., Chen, J. G., Rodríguez, J. A., & Liu, P. (2017) · Science · doi:10.1126/science.aal3573 · Cited by 1,831 · see citing works
Maintz, S., Deringer, V. L., Tchougréeff, A. L., & Dronskowski, R. (2013) · Journal of Computational Chemistry · doi:10.1002/jcc.23424 · Cited by 1,762 · see citing works
Ferromagnetism above room temperature in bulk and transparent thin films of Mn-doped ZnO
Sharma, P., Gupta, A., Rao, K. V., Owens, F. J., Sharma, R., Ahuja, R., Osorio-Guillén, J. M., Johansson, B., & Gehring, G. A. (2003) · Nature Materials · doi:10.1038/nmat984 · Cited by 1,752 · see citing works
Milman, V., Winkler, B., White, J. A., Pickard, C. J., Payne, M. C., Akhmatskaya, E. V., & Nobes, R. H. (2000) · International Journal of Quantum Chemistry · doi:10.1002/(sici)1097-461x(2000)77:5 · Cited by 1,750 · see citing works
A unified view of ligand-protected gold clusters as superatom complexes
Walter, M., Akola, J., Lopez‐Acevedo, O., Jadzinsky, P. D., Calero, G. A., Ackerson, C. J., Whetten, R. L., Grönbeck, H. J., & Häkkinen, H. (2008) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0801001105 · Cited by 1,745 · see citing works
Band offsets and heterostructures of two-dimensional semiconductors
Kang, J., Tongay, S., Zhou, J., Li, J., & Wu, J. (2013) · Applied Physics Letters · doi:10.1063/1.4774090 · Cited by 1,708 · see citing works
Metallic Ti3C2T <i>x</i> MXene Gas Sensors with Ultrahigh Signal-to-Noise Ratio
Kim, S. J., Koh, H.-J., Ren, C. E., Kwon, O., Maleski, K., Cho, S.-Y., Anasori, B., Kim, C.-K., Choi, Y.-K., Kim, J., et al. (2018) · ACS Nano · doi:10.1021/acsnano.7b07460 · Cited by 1,699 · see citing works
High-throughput electronic band structure calculations: Challenges and tools
Setyawan, W., & Curtarolo, S. (2010) · Computational Materials Science · doi:10.1016/j.commatsci.2010.05.010 · Cited by 1,692 · see citing works
Cs 2 AgBiX 6 (X = Br, Cl): New Visible Light Absorbing, Lead-Free Halide Perovskite Semiconductors
McClure, E. T., Ball, M. R., Windl, W., & Woodward, P. M. (2016) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b04231 · Cited by 1,683 · see citing works
Janus Monolayer Transition-Metal Dichalcogenides
Zhang, J., Jia, S., Kholmanov, I. N., Dong, L., Er, D., Chen, W., Guo, H., Jin, Z., Shenoy, V. B., Shi, L., et al. (2017) · ACS Nano · doi:10.1021/acsnano.7b03186 · Cited by 1,664 · see citing works
Wang, Z., Weng, H., Wu, Q., Dai, X., & Fang, Z. (2013) · Physical Review B · doi:10.1103/physrevb.88.125427 · Cited by 1,649 · see citing works
Reproducibility in density functional theory calculations of solids
Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., et al. (2016) · Science · doi:10.1126/science.aad3000 · Cited by 1,649 · see citing works
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,647 · see citing works
Pseudopotentials for high-throughput DFT calculations
Garrity, K. F., Bennett, J. W., Rabe, K. M., & Vanderbilt, D. (2014) · Computational Materials Science · doi:10.1016/j.commatsci.2013.08.053 · Cited by 1,644 · see citing works
Biaxially strained PtPb/Pt core/shell nanoplate boosts oxygen reduction catalysis
Bu, L., Zhang, N., Guo, S., Zhang, X., Li, J., Yao, J., Wu, T., Lu, G., Ma, J.-Y., Su, D., et al. (2016) · Science · doi:10.1126/science.aah6133 · Cited by 1,642 · see citing works
Double perovskites as a family of highly active catalysts for oxygen evolution in alkaline solution
Grimaud, A., May, K. J., Carlton, C., Lee, Y.-L., Risch, M., Hong, W., Zhou, J.-G., & Yang, S.-H. (2013) · Nature Communications · doi:10.1038/ncomms3439 · Cited by 1,418 · see citing works
Dispersion-Corrected Mean-Field Electronic Structure Methods
Grimme, S., Hansen, A., Brandenburg, J. G., & Bannwarth, C. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00533 · Cited by 1,632 · see citing works
Interface Stability in Solid-State Batteries
Richards, W. D., Miara, L. J., Wang, Y. E., Kim, J. C., & Ceder, G. (2015) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b04082 · Cited by 1,626 · see citing works
Electron-phonon interactions from first principles
Giustino, F. (2017) · Reviews of Modern Physics · doi:10.1103/revmodphys.89.015003 · Cited by 1,598 · see citing works
Nelson, R., Ertural, C., George, J., Deringer, V. L., Hautier, G., & Dronskowski, R. (2020) · Journal of Computational Chemistry · doi:10.1002/jcc.26353 · Cited by 1,598 · see citing works
Penta-graphene: A new carbon allotrope
Zhang, S., Zhou, J., Wang, Q., Chen, X., Kawazoe, Y., & Jena, P. (2015) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1416591112 · Cited by 1,583 · see citing works
A metal-free organic–inorganic aqueous flow battery
Huskinson, B., Marshak, M. P., Suh, C., Er, S., Gerhardt, M. R., Galvin, C. J., Chen, X., Aspuru‐Guzik, A., Gordon, R. G., & Aziz, M. J. (2014) · Nature · doi:10.1038/nature12909 · Cited by 1,578 · see citing works
Exploring atomic defects in molybdenum disulphide monolayers
Hong, J., Hu, Z., Probert, M. I. J., Li, K., Lv, D., Yang, X., Gu, L., Mao, N., Feng, Q., Xie, L., et al. (2015) · Nature Communications · doi:10.1038/ncomms7293 · Cited by 1,559 · see citing works
Low-temperature hydrogen production from water and methanol using Pt/α-MoC catalysts
Lin, L., Zhou, W., Gao, R., Yao, S., Zhang, X., Xu, W., Zheng, S., Jiang, Z. R., Yu, Q., Li, Y., et al. (2017) · Nature · doi:10.1038/nature21672 · Cited by 1,559 · see citing works
Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides
Ramasubramaniam, A. (2012) · Physical Review B · doi:10.1103/physrevb.86.115409 · Cited by 1,554 · see citing works
Xie, Y., Naguib, M., Mochalin, V. N., Barsoum, M. W., Gogotsi, Y. G., Yu, X., Nam, K., Yang, X., Kolesnikov, A. I., & Kent, P. R. C. (2014) · Journal of the American Chemical Society · doi:10.1021/ja501520b · Cited by 1,540 · see citing works
Implicit self-consistent electrolyte model in plane-wave density-functional theory
Mathew, K., Kolluru, V. S. C., Mula, S., Steinmann, S. N., & Hennig, R. G. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5132354 · Cited by 1,531 · see citing works
Ti3C2 MXene as a High Capacity Electrode Material for Metal (Li, Na, K, Ca) Ion Batteries
Er, D., Li, J., Naguib, M., Gogotsi, Y. G., & Shenoy, V. B. (2014) · ACS Applied Materials & Interfaces · doi:10.1021/am501144q · Cited by 1,530 · see citing works
Scaling deep learning for materials discovery
Merchant, A., Batzner, S., Schoenholz, S. S., Aykol, M., Cheon, G., & Cubuk, E. D. (2023) · Nature · doi:10.1038/s41586-023-06735-9 · Cited by 1,527 · see citing works
Engineering bunched Pt-Ni alloy nanocages for efficient oxygen reduction in practical fuel cells
Tian, X., Zhao, X. D., Su, Y., Wang, L., Wang, H., Dang, D., Chi, B., Liu, H., Hensen, E. J. M., Lou, X. W., et al. (2019) · Science · doi:10.1126/science.aaw7493 · Cited by 1,522 · see citing works
AFLOW: An automatic framework for high-throughput materials discovery
Stefano Curtarolo, A., Setyawan, W., Hart, G. L. W., Jahnátek, M., Chepulskii, R. V., Taylor, R. H., Wang, S., Junkai Xue, A., Yang, K., Levy, O., et al. (2012) · Computational Materials Science · doi:10.1016/j.commatsci.2012.02.005 · Cited by 1,521 · see citing works
- Authors
- Blöchl, P. E.
- Affiliations
- IBM Research - Zurich (CH)
- Corresponding author
- Blöchl, P. E.
- ORCID
- Blöchl, P. E.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1994-12-15
- Volume
- 50
- Issue
- 24
- Pages
- 17953-17979
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1970127494
- Cited by
- 92,732
- References
- 61
- Citations by year
- 2026: 8082 · 2025: 9833 · 2024: 9000 · 2023: 7746 · 2022: 7610 · 2021: 6921 · 2020: 6171 · 2019: 5422 · 2018: 4818 · 2017: 4243 · 2016: 3849 · 2015: 3306 · 2014: 2969 · 2013: 2593 · 2012: 2172
- FWCI
- 13.94
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Physical review. B, Condensed matter (publishedVersion)
- PubMed (publishedVersion)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Physics and Astronomy › Condensed Matter Physics › Physics of Superconductivity and Magnetism
- Physical Sciences › Engineering › Mechanical Engineering › Thermodynamic and Structural Properties of Metals and Alloys
- Keywords
- projector augmented wave method, electronic structure calculations, pseudopotentials, ab initio molecular dynamics, Car-Parrinello method, Lagrangian formulation, partial wave expansion, transition metals, first-row elements
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
