Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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

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

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

Optimized pseudopotentials

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

Nonlinear ionic pseudopotentials in spin-density-functional calculations

Louie, S. G., Froyen, S., & Cohen, M. L. (1982) · Physical review. B, Condensed matter · doi:10.1103/physrevb.26.1738 · Cited by 2,256 · see citing works

New Method for Calculating Wave Functions in Crystals and Molecules

Phillips, J. C., & Kleinman, L. (1959) · Physical Review · doi:10.1103/physrev.116.287 · Cited by 1,236 · 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

Pseudopotential methods in condensed matter applications

Pickett, W. E. (1989) · Computer Physics Reports · doi:10.1016/0167-7977(89)90002-6 · Cited by 910 · see citing works

Optimally smooth norm-conserving pseudopotentials

Vanderbilt, D. (1985) · Physical review. B, Condensed matter · doi:10.1103/physrevb.32.8412 · Cited by 821 · 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

Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation

Štich, I., Car, R., Parrinello, M., & Stefano Baroni, A. (1989) · Physical review. B, Condensed matter · doi:10.1103/physrevb.39.4997 · Cited by 425 · see citing works

First-principles nonlocal-pseudopotential approach in the density-functional formalism: Development and application to atoms

Zunger, A., & Cohen, M. L. (1978) · Physical review. B, Condensed matter · doi:10.1103/physrevb.18.5449 · Cited by 197 · see citing works

First-principles nonlocal-pseudopotential approach in the density-functional formalism. II. Application to electronic and structural properties of solids

Zunger, A., & Cohen, M. L. (1979) · Physical review. B, Condensed matter · doi:10.1103/physrevb.20.4082 · Cited by 193 · see citing works

Extended norm-conserving pseudopotentials

Shirley, E. L., Allan, D. C., Martin, R. M., et al. (1989) · Physical review. B, Condensed matter · doi:10.1103/physrevb.40.3652 · Cited by 144 · see citing works

A new iterative scheme for obtaining eigenvectors of large, real-symmetric matrices

Natarajan, R., & Vanderbilt, D. (1989) · Journal of Computational Physics · doi:10.1016/0021-9991(89)90043-0 · Cited by 29 · see citing works

Fast diagonalisation of nonlocal pseudopotential Hamiltonians

Gonze, X., Vigneron, J. P., & Michenaud, J. P. (1989) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/1/3/004 · Cited by 10 · see citing works

Efficient iterative schemes for <i>ab initio</i> total-energy calculations using a plane-wave basis set

Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652 · see citing works

Projector augmented-wave method

Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732 · 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

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode

Nørskov, J. K., Rossmeisl, J., Logadottir, A., Lindqvist, L., Kitchin, J. R., Bligaard, T., & Jónsson, H. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp047349j · Cited by 13,153 · 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

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

Hammer, B., Hansen, L. B., & Nørskov, J. K. (1999) · Physical Review B · doi:10.1103/physrevb.59.7413 · Cited by 8,270 · 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

Trends in the exchange current for hydrogen evolution

Nørskov, J. K., Bligaard, T., Logadottir, A., Kitchin, J. R., Chen, J. G., Pandelov, S., & Stimming, U. (2005) · Journal of The Electrochemical Society · doi:10.1149/1.1856988 · Cited by 6,121 · see citing works

Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces

Behler, J., & Parrinello, M. (2007) · Physical Review Letters · doi:10.1103/physrevlett.98.146401 · Cited by 5,010 · see citing works

Computational high-throughput screening of electrocatalytic materials for hydrogen evolution

Greeley, J., Jaramillo, T. F., Bonde, J., Chorkendorff, I., & Nørskov, J. K. (2006) · Nature Materials · doi:10.1038/nmat1752 · Cited by 4,097 · 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

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

Peterson, A. A., Abild-Pedersen, F., Studt, F., Rossmeisl, J., & Nørskov, J. K. (2010) · Energy &amp; Environmental Science · doi:10.1039/c0ee00071j · Cited by 3,784 · 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

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

Highly Crystalline Multimetallic Nanoframes with Three-Dimensional Electrocatalytic Surfaces

Chen, C., Kang, Y., Huo, Z., Zhu, Z., Huang, W., Xin, H. L., Snyder, J. D., Li, D., Herron, J. A., Mavrikakis, M., et al. (2014) · Science · doi:10.1126/science.1249061 · Cited by 2,765 · 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

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

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

Optimization algorithm for the generation of ONCV pseudopotentials

Schlipf, M., & Gygi, F. (2015) · Computer Physics Communications · doi:10.1016/j.cpc.2015.05.011 · Cited by 1,300 · see citing works

<i>Ab initio</i> random structure searching

Pickard, C. J., & Needs, R. J. (2011) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/23/5/053201 · Cited by 1,302 · see citing works

Controlling the Catalytic Activity of Platinum‐Monolayer Electrocatalysts for Oxygen Reduction with Different Substrates

Zhang, J., Vukmirovic, M. B., Xu, Y., Mavrikakis, M., & Adzic, R. R. (2005) · Angewandte Chemie International Edition · doi:10.1002/anie.200462335 · Cited by 1,106 · see citing works

Precision and efficiency in solid-state pseudopotential calculations

Prandini, G., Marrazzo, A., Castelli, I. E., Mounet, N., & Marzari, N. (2018) · npj Computational Materials · doi:10.1038/s41524-018-0127-2 · Cited by 917 · see citing works

From DFT to machine learning: recent approaches to materials science–a review

Schleder, G. R., Padilha, A. C. M., Acosta, C. M., Costa, M., & Fazzio, A. (2019) · Journal of Physics: Materials · doi:10.1088/2515-7639/ab084b · Cited by 852 · see citing works

Platinum Monolayer Fuel Cell Electrocatalysts

Adzic, R. R., Zhang, J., Sasaki, K., Vukmirovic, M. B., Shao, M., Wang, J. X., Nilekar, A. U., Mavrikakis, M., Valerio, J. A., & Uribe, F. (2007) · Topics in Catalysis · doi:10.1007/s11244-007-9003-x · Cited by 850 · see citing works

Large anomalous Nernst effect at room temperature in a chiral antiferromagnet

Ikhlas, M., Tomita, T., Koretsune, T., Suzuki, M.-T., Nishio-Hamane, D., Arita, R., Otani, Y., & Nakatsuji, S. (2017) · Nature Physics · doi:10.1038/nphys4181 · Cited by 746 · see citing works

Adsorption and Dissociation of O ₂ on Pt−Co and Pt−Fe Alloys

Xu, Y., Ruban, A. V., & Mavrikakis, M. (2004) · Journal of the American Chemical Society · doi:10.1021/ja031701+ · Cited by 636 · see citing works

Analysis of separable potentials

Gonze, X., Stumpf, R., & Scheffler, M. (1991) · Physical Review B · doi:10.1103/physrevb.44.8503 · Cited by 605 · see citing works

Mixed-Metal Pt Monolayer Electrocatalysts for Enhanced Oxygen Reduction Kinetics

Zhang, J., Vukmirovic, M. B., Sasaki, K., Nilekar, A. U., Mavrikakis, M., & Adzic, R. R. (2005) · Journal of the American Chemical Society · doi:10.1021/ja053695i · Cited by 583 · see citing works

Competition between CO ₂ Reduction and H ₂ Evolution on Transition-Metal Electrocatalysts

Zhang, Y.-J., Sethuraman, V., Michalsky, R., & Peterson, A. A. (2014) · ACS Catalysis · doi:10.1021/cs5012298 · Cited by 509 · see citing works

Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces

Shi, C., Hansen, H. A., Lausche, A. C., & Nørskov, J. K. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54822h · Cited by 465 · see citing works

Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format

Jollet, F., Torrent, M., & Holzwarth, N. (2014) · Computer Physics Communications · doi:10.1016/j.cpc.2013.12.023 · Cited by 313 · see citing works

Ab initio studies of structural and electronic properties of Li4Ti5O12 spinel

Ouyang, C. Y., Zhong, Z. Y., & Lei, M. S. (2007) · Electrochemistry Communications · doi:10.1016/j.elecom.2007.01.013 · Cited by 282 · see citing works

Direct time-domain observation of attosecond final-state lifetimes in photoemission from solids

Tao, Z., Chen, C., Szilvási, T., Keller, M., Mavrikakis, M., Kapteyn, H., & Murnane, M. (2016) · Science · doi:10.1126/science.aaf6793 · Cited by 241 · see citing works

Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La–Lu)

Topsakal, M., & Wentzcovitch, R. M. (2014) · Computational Materials Science · doi:10.1016/j.commatsci.2014.07.030 · Cited by 232 · see citing works

Improved oxygen reduction reactivity of platinum monolayers on transition metal surfaces

Nilekar, A. U., & Mavrikakis, M. (2008) · Surface Science · doi:10.1016/j.susc.2008.05.036 · Cited by 226 · see citing works

Qubitization of Arbitrary Basis Quantum Chemistry Leveraging Sparsity and Low Rank Factorization

Berry, D. W., Gidney, C., Motta, M., McClean, J. R., & Babbush, R. (2019) · Quantum · doi:10.22331/q-2019-12-02-208 · Cited by 222 · see citing works

Bimetallic and Ternary Alloys for Improved Oxygen Reduction Catalysis

Nilekar, A. U., Xu, Y., Zhang, J., Vukmirovic, M. B., Sasaki, K., Adzic, R. R., & Mavrikakis, M. (2007) · Topics in Catalysis · doi:10.1007/s11244-007-9001-z · Cited by 216 · see citing works

Catalytic consequences of acid strength in the conversion of methanol to dimethyl ether

Carr, R. T., Neurock, M., & Iglesia, E. (2011) · Journal of Catalysis · doi:10.1016/j.jcat.2010.11.017 · Cited by 203 · see citing works

Graphene and MoS2 interacting with water: A comparison by ab initio calculations

Levita, G., Restuccia, P., & Righi, M. C. (2016) · Carbon · doi:10.1016/j.carbon.2016.06.072 · Cited by 147 · see citing works

Bayesian ensemble approach to error estimation of interatomic potentials.

Frederiksen, S. L., Jacobsen, K. W., Brown, K. S., & Sethna, J. P. (2004) · Physical Review Letters · doi:10.1103/physrevlett.93.165501 · Cited by 143 · see citing works

Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations

Tommaso, D. D., & de Leeuw, N. H. (2010) · Phys. Chem. Chem. Phys. · doi:10.1039/b915329b · Cited by 139 · see citing works

Zinc complexation in chloride-rich hydrothermal fluids (25–600 °C): A thermodynamic model derived from ab initio molecular dynamics

Mei, Y., Sherman, D. M., Liu, W., Etschmann, B., Testemale, D., & Brugger, J. (2015) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2014.09.023 · Cited by 124 · see citing works

Optical Effects in Solids

Tanner, D. B. (2019) · doi:10.1017/9781316672778 · Cited by 106 · see citing works

Role of Subsurface Oxygen on Cu Surfaces for CO₂ Electrochemical Reduction

Fields, M., Hong, X., Nørskov, J. K., & Chan, K. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b04983 · Cited by 97 · see citing works

Strain engineering for Janus palladium-gold bimetallic nanoparticles: Enhanced electrocatalytic performance for oxygen reduction reaction and zinc-air battery

Zhu, W., Yuan, H., Liao, F., Shen, Y., Shi, H., Shi, Y., Xu, L., Ma, M., & Shao, M. (2020) · Chemical Engineering Journal · doi:10.1016/j.cej.2020.124240 · Cited by 55 · see citing works

Thermoelastic properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>α</mml:mi></mml:math>-iron from first-principles

Dragoni, D., Ceresoli, D., & Marzari, N. (2015) · Physical Review B · doi:10.1103/physrevb.91.104105 · Cited by 48 · see citing works

Supramolecular Anchoring Strategy for Facile Production of Ruthenium Nanoparticles Embedded in N-Doped Mesoporous Carbon Nanospheres for Efficient Hydrogen Generation

Zhang, S., Wang, C., Zhang, X., Xia, H., Huang, B., Guo, S., Li, J., & Wang, E. (2021) · ACS Applied Materials &amp; Interfaces · doi:10.1021/acsami.1c07435 · Cited by 22 · see citing works

Transverse vibrations driven negative thermal expansion in a metallic compound GdPd3B0.25C0.75

Pandey, A., Mazumdar, C., Ranganathan, R., Tripathi, S., Pandey, D., & Dattagupta, S. (2008) · Applied Physics Letters · doi:10.1063/1.2953175 · Cited by 20 · see citing works

Gated CO2 permeation across dynamic graphene pores

Bondaz, L., Ronghe, A., Ganapathy Ayappa, K., & Agrawal, K. V. (2025) · Nature Communications · doi:10.1038/s41467-025-61518-2 · Cited by 12 · see citing works

Pseudopotential calculations using the FSGO Method: Application to first-row hydrides

Topiol, S., Frost, A. A., Ratner, M. A., et al. (1977) · Theoretical Chemistry Accounts · doi:10.1007/bf02401398 · Cited by 6 · see citing works

Real-space-partitioned separable pseudopotential

Saito, M., Sugino, O., & Oshiyama, A. (1992) · Physical review. B, Condensed matter · doi:10.1103/physrevb.46.2606 · Cited by 31 · see citing works

Stable structure of heavy alkalis in the pseudopotential formalism

Upadhyaya, J. C., & Wang, S. (1980) · Journal of Physics F Metal Physics · doi:10.1088/0305-4608/10/3/014 · Cited by 4 · see citing works

Multiband approach to surface resonances

Jaskólski, W. (1994) · Vacuum · doi:10.1016/0042-207x(94)90166-x · Cited by 1 · see citing works

Electronic structure of metals. I. Energy independent model pseudopotential formalism

Woo, C. H., Wang, S., & Matsuura, M. (1975) · Journal of Physics F Metal Physics · doi:10.1088/0305-4608/5/10/007 · Cited by 64 · see citing works