The DOI matches its Crossref record; 27 of the 27 references it cites were found in a registry or an index.
Optimization algorithm for the generation of ONCV pseudopotentials
Open accessAbstract
We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to Z=83 (Bi) (excluding Lanthanides). We introduce a quality function that assesses the agreement of a pseudopotential calculation with all-electron FLAPW results, and the necessary plane-wave energy cutoff. This quality function allows us to use a Nelder–Mead optimization algorithm on a training set of materials to optimize the input parameters of the pseudopotential construction for most of the periodic table. We control the accuracy of the resulting pseudopotentials on a test set of materials independent of the training set. We find that the automatically constructed pseudopotentials (http://www.quantum-simulation.org) provide a good agreement with the all-electron results obtained using the FLEUR code with a plane-wave energy cutoff of approximately 60 Ry.
Overview
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
Verification
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?
In the citing paper
“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 [13]
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
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
Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, P., Baroni, S., 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 29,793
A Simplex Method for Function Minimization
Nelder, J. A., & Mead, R. (1965) · The Computer Journal · doi:10.1093/comjnl/7.4.308 · Cited by 28,905
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
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
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 16,222
Research works printed but not linked: 3
- Giannozzi, 2009, J. Phys.: Condens. Matter., 21, 395502
- Press, 2007
- R.D. Johnson III (Ed.), NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database Number 101, Release 16a (August 2013).
Cited by
Sorted by citations
Items 101–200 of 1,000
Enhanced Proton Conductivity in Y‐Doped BaZrO 3 via Strain Engineering
Fluri, A., Marcolongo, A., Владимирович, Р. В., Wokaun, A. J., Pergolesi, D., Marzari, N., & Lippert, T. K. (2017) · Advanced Science · doi:10.1002/advs.201700467 · Cited by 75
Expansion of the Materials Cloud 2D Database
Campi, D., Mounet, N., Gibertini, M., Pizzi, G., & Marzari, N. (2023) · ACS Nano · doi:10.1021/acsnano.2c11510 · Cited by 86
SPARC: Simulation Package for Ab-initio Real-space Calculations
Xu, Q., Sharma, A., Comer, B. M., Huang, H., Chow, E., Medford, A. J., Pask, J. E., & Suryanarayana, P. (2021) · SoftwareX · doi:10.1016/j.softx.2021.100709 · Cited by 78
Search for ambient superconductivity in the Lu-N-H system
Ferreira, P. P., Conway, L. J., Cucciari, A., Cataldo, S. D., Giannessi, F., Kogler, E., Eleno, L. T. F., Pickard, C. J., Heil, C., & Boeri, L. (2023) · Nature Communications · doi:10.1038/s41467-023-41005-2 · Cited by 82
Spiering, P., Shakouri, K., Behler, J., Kroes, G., & Meyer, J. (2019) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.9b00523 · Cited by 74
Seo, H., Ma, H., Govoni, M., & Galli, G. (2017) · Physical Review Materials · doi:10.1103/physrevmaterials.1.075002 · Cited by 72
A complete description of thermodynamic stabilities of molecular crystals
Kapil, V., & Engel, E. A. (2022) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.2111769119 · Cited by 69
Yang, J., Qin, G., & Hu, M. (2016) · Applied Physics Letters · doi:10.1063/1.4971985 · Cited by 71
Green’s Function Formulation of Quantum Defect Embedding Theory
Sheng, N., Vorwerk, C., Govoni, M., & Galli, G. (2022) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00240 · Cited by 74
Automated high-throughput Wannierisation
Vitale, V., Pizzi, G., Marrazzo, A., Yates, J. R., Marzari, N., & Mostofi, A. A. (2020) · npj Computational Materials · doi:10.1038/s41524-020-0312-y · Cited by 81
Dielectric-dependent hybrid functionals for heterogeneous materials
Zheng, H., Govoni, M., & Galli, G. (2019) · Physical Review Materials · doi:10.1103/physrevmaterials.3.073803 · Cited by 68
Magnetic Anisotropy and Magnetic Ordering of Transition-Metal Phosphorus Trisulfides
Kim, T. Y., & Park, C.-H. (2021) · Nano Letters · doi:10.1021/acs.nanolett.1c03992 · Cited by 73
Gate-driven band modulation hyperdoping for high-performance p-type 2D semiconductor transistors
Zhao, B., Zhang, Z., Xu, J., Guo, D., Gu, T., He, G., Lu, P., He, K., Li, J., Chen, Z., et al. (2025) · Science · doi:10.1126/science.adp8444 · Cited by 72
Valley Zeeman effect and Landau levels in two-dimensional transition metal dichalcogenides
Xuan, F., & Quek, S. Y. (2020) · Physical Review Research · doi:10.1103/physrevresearch.2.033256 · Cited by 67
Electronic Transport Properties and Nanodevice Designs for Monolayer Mo Si 2 P 4
Gao, Y., Liao, J., Wang, H., Wu, Y., Li, Y., Wang, K., Ma, C., Gong, S., Wang, T., Dong, X., et al. (2022) · Physical Review Applied · doi:10.1103/physrevapplied.18.034033 · Cited by 67
A Gate Programmable van der Waals Metal‐Ferroelectric‐Semiconductor Vertical Heterojunction Memory
Li, W.-Y., Guo, Y., Luo, Z.-H., Wu, S.-H., Han, B., Hu, W.-J., You, L., Watanabe, K., Taniguchi, T., Alava, T., et al. (2022) · Advances in Materials · doi:10.1002/adma.202208266 · Cited by 65
Revealing the Topology of Fermi-Surface Wave Functions from Magnetic Quantum Oscillations
Alexandradinata, A., Wang, C., Duan, W., & Glazman, L. I. (2018) · Physical Review X · doi:10.1103/physrevx.8.011027 · Cited by 68
Machine Learning Stability and Bandgaps of Lead‐Free Perovskites for Photovoltaics
Stanley, J. C., Mayr, F., & Gagliardi, A. (2019) · Advanced Theory and Simulations · doi:10.1002/adts.201900178 · Cited by 65
Prediction of Weyl semimetal and antiferromagnetic topological insulator phases in Bi2MnSe4
Chowdhury, S., Garrity, K. F., & Tavazza, F. (2019) · npj Computational Materials · doi:10.1038/s41524-019-0168-1 · Cited by 64
Hilbrands, A. M., Zhang, S., Zhou, C., Melani, G., Wi, D. H., Lee, D., Xi, Z., Head, A. R., Liu, M., Galli, G., et al. (2023) · Journal of the American Chemical Society · doi:10.1021/jacs.3c07722 · Cited by 67
Lian, C.-S., Heil, C., Liu, X., Chen, S., Giustino, F., & Duan, W. (2019) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.9b01480 · Cited by 67
GPU Acceleration of Large-Scale Full-Frequency GW Calculations
Yu, V. W.-Z., & Govoni, M. (2022) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00241 · Cited by 68
Computational Study of the Adsorption of NO2 on Monolayer MoS2
Bermudez, V. M. (2020) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.0c03786 · Cited by 66
Wu, M., Chen, W.-C., Chan, S., & Su, W. (2017) · Applied Surface Science · doi:10.1016/j.apsusc.2017.08.131 · Cited by 62
Effects of Hexagonal Boron Nitride Encapsulation on the Electronic Structure of Few-Layer MoS2
Han, X., Lin, J., Liu, J., Wang, N., & Pan, D. (2019) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b02549 · Cited by 63
Benchmark of density functional theory for superconductors in elemental materials
Kawamura, M., Hizume, Y., & Ozaki, T. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.134511 · Cited by 65
Klein, J., Song, Z., Pingault, B., Dirnberger, F., Chi, H., Curtis, J. B., Dana, R., Bushati, R., Quan, J., Děkanovský, L., et al. (2022) · ACS Nano · doi:10.1021/acsnano.2c07655 · Cited by 59
Biaxial Tensile Strain Enhances Electron Mobility of Monolayer Transition Metal Dichalcogenides
Yang, J. A., Bennett, R. K. A., Hoang, L., Zhang, Z., Thompson, K. J., Michail, A., Parthenios, J., Papagelis, K., Mannix, A. J., & Pop, E. (2024) · ACS Nano · doi:10.1021/acsnano.3c08996 · Cited by 61
Electronic structure of aqueous solutions: Bridging the gap between theory and experiments
Pham, T. A., Govoni, M., Seidel, R. W., Bradforth, S. E., Schwegler, E., & Galli, G. (2017) · Science Advances · doi:10.1126/sciadv.1603210 · Cited by 60
Smart, T. J., Wu, F., Govoni, M., & Ping, Y. (2018) · Physical Review Materials · doi:10.1103/physrevmaterials.2.124002 · Cited by 64
Deep-Learning Density Functional Perturbation Theory
Li, H., Tang, Z., Fu, J., Dong, W.-H., Zou, N., Gong, X., Duan, W., & Xu, Y. (2024) · Physical Review Letters · doi:10.1103/physrevlett.132.096401 · Cited by 59
Ghosh, R., Jose, A., & Kumari, G. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.103.054409 · Cited by 58
Chen, Q., Adeniran, O., Liu, Z., Zhang, Z., & Awaga, K. (2023) · Journal of the American Chemical Society · doi:10.1021/jacs.2c10650 · Cited by 57
Menichetti, G., Calandra, M., & Polini, M. (2019) · 2D Materials · doi:10.1088/2053-1583/ab2f06 · Cited by 56
Layered BiOI single crystals capable of detecting low dose rates of X-rays
Jagt, R. A., Bravić, I., Eyre, L., Gal̷kowski, K., Borowiec, J., Dudipala, K. R., Baranowski, M., Dyksik, M., van de Goor, T. W. J., Kreouzis, T., et al. (2023) · Nature Communications · doi:10.1038/s41467-023-38008-4 · Cited by 60
Effect of Magnesium Substitution on Structural Features and Properties of Hydroxyapatite
Bystrov, V. S., Paramonova, E. V., Avakyan, L. A., Eremina, N. V., Makarova, S. V., & Bulina, N. V. (2023) · Materials · doi:10.3390/ma16175945 · Cited by 59
Ab Initio Mismatched Interface Theory of Graphene on α−RuCl3 : Doping and Magnetism
Gerber, E., Yao, Y., Arias, T. A., & Kim, E.-A. (2020) · Physical Review Letters · doi:10.1103/physrevlett.124.106804 · Cited by 56
Zhou, C., Sanders-Bellis, Z., Smart, T. J., Zhang, W., Zhang, L., Ping, Y., & Liu, M. (2020) · Chemistry of Materials · doi:10.1021/acs.chemmater.0c01481 · Cited by 56
Automated high-throughput Wannierisation
Vitale, V., Pizzi, G., Marrazzo, A., Yates, J. R., Marzari, N., & Mostofi, A. A. (2019) · Apollo (University of Cambridge) · doi:10.17863/cam.64685 · Cited by 56
New Class of Electrocatalysts Based on 2D Transition Metal Dichalcogenides in Ionic Liquid
Majidi, L., Yasaei, P., Warburton, R. E., Fuladi, S., Cavin, J., Hu, X., Hemmat, Z., Cho, S. B., Abbasi, P., Vörös, M., et al. (2018) · Advanced Materials · doi:10.1002/adma.201804453 · Cited by 57
Aydin, F., Zhan, C., Ritt, C. L., Epsztein, R., Elimelech, M., Schwegler, E., & Pham, T. A. (2020) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp06163k · Cited by 55
Negative differential conductance effect and electrical anisotropy of 2D ZrB 2 monolayers
An, Y., Jiao, J., Hou, Y., Wang, H., Wu, R., Liu, C., Chen, X., Wang, T., & Wang, K. (2018) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/aaf5b2 · Cited by 54
Quantum Monte Carlo Calculations on a Benchmark Molecule–Metal Surface Reaction: H2 + Cu(111)
Doblhoff-Dier, K., Meyer, J., Hoggan, P. E., & Kroes, G. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00344 · Cited by 54
Strong-coupling superconductivity in LiB2C2 trilayer films
Gao, M., Yan, X.-W., Lu, Z.-Y., & Xiang, T. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.094501 · Cited by 55
Anharmonicity in Raman-active phonon modes in atomically thin MoS 2
Sarkar, S., Maity, I., Pradeepa, H. L., Nayak, G., Marty, L., Renard, J., Coraux, J., Bendiab, N., Bouchiat, V., Das, S., et al. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.205302 · Cited by 56
Creating superconductivity in WB2 through pressure-induced metastable planar defects
Lim, J., Hire, A. C., Quan, Y., Kim, J. S., Xie, S., Sinha, S., Kumar, R. S., Popov, D., Park, C., Hemley, R. J., et al. (2022) · Nature Communications · doi:10.1038/s41467-022-35191-8 · Cited by 56
A Reusable and High Sensitivity Nitrogen Dioxide Sensor Based on Monolayer SnSe
Wang, J., Yang, G., Xue, J., Lei, J., Chen, D., Lu, H., Zhang, R., & Zheng, Y. (2018) · IEEE Electron Device Letters · doi:10.1109/led.2018.2806367 · Cited by 53
Marmolejo-Tejada, J. M., García, J. H., Petrović, M. D., Chang, P.-H., Sheng, X.-L., Cresti, A., Plecháč, P., Roche, S., & Nikolić, B. K. (2018) · Journal of Physics Materials · doi:10.1088/2515-7639/aad585 · Cited by 54
Oxygen vacancy induced electronic structure modification of KTaO3
Ojha, S. K., Gogoi, S. K., Mandal, P., Kaushik, S. D., Freeland, J. W., Jain, M., & Middey, S. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.103.085120 · Cited by 55
Sawant, D. S., Gaikwad, S. V., Fulari, A. V., Govindasamy, M., Kulkarni, S. B., Dubal, D. P., & Lohar, G. M. (2025) · Small · doi:10.1002/smll.202500080 · Cited by 53
Pawbake, A. S., Bellin, C., Paulatto, L., Béneut, K., Biscaras, J., Narayana, C., Late, D. J., & Shukla, A. (2019) · Physical Review Letters · doi:10.1103/physrevlett.122.145701 · Cited by 51
Polarization and Localization of Single-Photon Emitters in Hexagonal Boron Nitride Wrinkles
Yim, D., Yu, M., Noh, G., Lee, J., & Seo, H. (2020) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.0c09740 · Cited by 52
ε-Ga2O3: A Promising Candidate for High-Electron-Mobility Transistors
Wang, J., Guo, H., Zhu, C., Cai, Q., Yang, G., Xue, J., Chen, D., Tong, Y., Liu, B., Lu, H., et al. (2020) · IEEE Electron Device Letters · doi:10.1109/led.2020.2995446 · Cited by 51
Bridging the gap between atomically thin semiconductors and metal leads
Cai, X., Wu, Z., Han, X., Chen, Y., Xu, S., Lin, J., Han, T., He, P., Feng, X., An, L., et al. (2022) · Nature Communications · doi:10.1038/s41467-022-29449-4 · Cited by 56
Stability and molecular pathways to the formation of spin defects in silicon carbide
Lee, E., Yu, A., Pablo, J., & Galli, G. (2021) · Nature Communications · doi:10.1038/s41467-021-26419-0 · Cited by 51
K -Shell Core-Electron Excitations in Electronic Stopping of Protons in Water from First Principles
Yao, Y., Yost, D. C., & Kanai, Y. (2019) · Physical Review Letters · doi:10.1103/physrevlett.123.066401 · Cited by 52
Pradhan, J., Moitra, P., Umesh, Das, B., Mondal, P., Kumar, G. S., Ghorai, U. K., Acharya, S., & Bhattacharya, S. (2020) · Chemistry of Materials · doi:10.1021/acs.chemmater.0c00385 · Cited by 51
Single nuclear spin detection and control in a van der Waals material
Gao, X., Vaidya, S., Li, K., Ge, Z., Dikshit, S., Zhang, S., Ju, P., Shen, K., Jin, Y., Ping, Y., et al. (2025) · Nature · doi:10.1038/s41586-025-09258-7 · Cited by 61
Finite-Field Approach to Solving the Bethe-Salpeter Equation
Nguyen, N. L., Ma, H., Govoni, M., Gygi, F., & Galli, G. (2019) · Physical Review Letters · doi:10.1103/physrevlett.122.237402 · Cited by 50
Self-citationRaman spectroscopy of alpha-FeOOH (goethite) near antiferromagnetic to paramagnetic phase transition
Abrashev, M. V., Ivanov, V. G., Stefanov, B. S., Todorov, N. D., Rosell, J., & Skumryev, V. (2020) · Journal of Applied Physics · doi:10.1063/5.0006352 · Cited by 49
eQE: An open‐source density functional embedding theory code for the condensed phase
Genova, A., Ceresoli, D., Krishtal, A., Andreussi, O., DiStasio, R. A., & Pavanello, M. (2017) · International Journal of Quantum Chemistry · doi:10.1002/qua.25401 · Cited by 49
Gao, S., Chen, H., & Bernardi, M. (2021) · npj Computational Materials · doi:10.1038/s41524-021-00544-2 · Cited by 53
Single-Crystal Alkali Antimonide Photocathodes: High Efficiency in the Ultrathin Limit
Parzyck, C. T., Galdi, A., Nangoi, J. K., DeBenedetti, W. J. I., Balajka, J., Faeth, B. D., Paik, H., Hu, C., Arias, T. A., Hines, M. A., et al. (2022) · Physical Review Letters · doi:10.1103/physrevlett.128.114801 · Cited by 48
Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond
Jin, Y., Govoni, M., & Galli, G. (2022) · npj Computational Materials · doi:10.1038/s41524-022-00928-y · Cited by 55
Breakdown of the Chiral Anomaly in Weyl Semimetals in a Strong Magnetic Field
Kim, P., Ryoo, J. H., & Park, C.-H. (2017) · Physical Review Letters · doi:10.1103/physrevlett.119.266401 · Cited by 49
Dielectric screening by 2D substrates
Noori, K., Cheng, N. L. Q., Xuan, F., & Quek, S. Y. (2019) · 2D Materials · doi:10.1088/2053-1583/ab1e06 · Cited by 51
Das, S. K., Motamarri, P., Gavini, V., Turcksin, B., Li, Y. W., & Leback, B. (2019) · International Conference for High Performance Computing, Networking, Storage and Analysis (SC) · doi:10.1145/3295500.3357157 · Cited by 54
Semiconducting Silicene: A Two-Dimensional Silicon Allotrope with Hybrid Honeycomb-Kagome Lattice
Sang, P., Wang, Q., Wei, W., Wang, F., Li, Y., & Chen, J. (2021) · ACS Materials Letters · doi:10.1021/acsmaterialslett.1c00259 · Cited by 48
Lin, P., Ren, X., & He, L. (2020) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.0c00481 · Cited by 49
Lin, P., Ren, X., & He, L. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.103.235131 · Cited by 52
Dauphas, N., Nie, N. X., Blanchard, M., Zhang, Z. J., Zeng, H., Hu, J. Y., Méheut, M., Visscher, C., Canup, R. M., & Hopp, T. (2022) · The Planetary Science Journal · doi:10.3847/psj/ac2e09 · Cited by 47
Li, Z., Han, J., Cao, S., Zhang, Z., & Deng, X. Q. (2024) · Physical Review Applied · doi:10.1103/physrevapplied.21.054062 · Cited by 47
Gating of Hydrophobic Nanopores with Large Anions
Polster, J. W., Acar, E. T., Aydin, F., Zhan, C., Pham, T. A., & Siwy, Z. S. (2020) · ACS Nano · doi:10.1021/acsnano.9b09777 · Cited by 47
Strong Differential Monovalent Anion Selectivity in Narrow Diameter Carbon Nanotube Porins
Li, Z., Li, Y., Yao, Y., Aydin, F., Zhan, C., Chen, Y., Elimelech, M., Pham, T. A., & Noy, A. (2020) · ACS Nano · doi:10.1021/acsnano.0c02423 · Cited by 49
Fiorentin, M. R., Risplendi, F., Palummo, M., & Cicero, G. (2021) · ACS Applied Nano Materials · doi:10.1021/acsanm.0c03317 · Cited by 48
Intermetallic IrGa-IrOx core-shell electrocatalysts for oxygen evolution
Chen, L., He, F., Shao, R., Yan, Q., Yin, P., Zeng, W.-J., Zuo, M., He, L., & Liang, H. (2021) · Nano Research · doi:10.1007/s12274-021-3778-0 · Cited by 47
Decoherence of nitrogen-vacancy spin ensembles in a nitrogen electron-nuclear spin bath in diamond
Park, H., Lee, J., Han, S.-W., Oh, S., & Seo, H. (2022) · npj Quantum Information · doi:10.1038/s41534-022-00605-4 · Cited by 54
Jin, Y., Yu, V. W., Govoni, M., Xu, A. C., & Galli, G. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00986 · Cited by 48
Impurity-Induced Emission in Re-Doped WS2 Monolayers
Loh, L., Chen, Y., Wang, J., Yin, X., Tang, C. S., Zhang, Q., Watanabe, K., Taniguchi, T., Wee, A. T. S., Bosman, M., et al. (2021) · Nano Letters · doi:10.1021/acs.nanolett.1c01439 · Cited by 46
Kim, S., Jung, H. T., Okyay, M. S., Noh, H., Chung, S., Kim, Y. H., Jeon, J., Wong, B. M., Cho, K., Seo, J., et al. (2023) · Angewandte Chemie International Edition · doi:10.1002/anie.202310560 · Cited by 45
Defect States and Charge Transport in Quantum Dot Solids
Brawand, N. P., Goldey, M. B., Vörös, M., & Galli, G. (2017) · Chemistry of Materials · doi:10.1021/acs.chemmater.6b04631 · Cited by 45
Topological quantization and gauge invariance of charge transport in liquid insulators
Grasselli, F., & Baroni, S. (2019) · Nature Physics · doi:10.1038/s41567-019-0562-0 · Cited by 54
Characterizing Anomalous High-Harmonic Generation in Solids
Yue, L., & Gaarde, M. B. (2023) · Physical Review Letters · doi:10.1103/physrevlett.130.166903 · Cited by 45
Optical Absorbance Enhancement in PbS QD/Cinnamate Ligand Complexes
Kroupa, D. M., Vörös, M., Brawand, N. P., Bronstein, N. D., McNichols, B. W., Castaneda, C. V., Nozik, A. J., Sellinger, A., Galli, G., & Beard, M. C. (2018) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.8b01451 · Cited by 44
Mayengbam, R., Tripathy, S. K., & Palai, G. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b08436 · Cited by 44
Wu, F., Smart, T. J., Xu, J., & Ping, Y. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.100.081407 · Cited by 43
Narang, P., Zhao, L., Claybrook, S., & Sundararaman, R. (2017) · Advanced Optical Materials · doi:10.1002/adom.201600914 · Cited by 43
Performance and Self-Consistency of the Generalized Dielectric Dependent Hybrid Functional
Brawand, N. P., Govoni, M., Vörös, M., & Galli, G. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00368 · Cited by 44
Yang, J., & Hu, M. (2017) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.7b01719 · Cited by 43
Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set
Colonna, N., Nguyen, N. L., Ferretti, A., & Marzari, N. (2019) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00976 · Cited by 45
A first-principles study of the thermoelectric properties of rhombohedral GeSe
Yuan, K., Sun, Z., Zhang, X., Gong, X. G., & Tang, D. (2019) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp05153h · Cited by 43
Flexoelectricity in atomic monolayers from first principles
Kumar, S., Codony, D., Arias, I., & Suryanarayana, P. (2020) · Nanoscale · doi:10.1039/d0nr07803d · Cited by 44
Sio, W. H., & Giustino, F. (2022) · Physical review. B./Physical review. B · doi:10.1103/physrevb.105.115414 · Cited by 46
Advances in the ocean -3 spectroscopy package
Vinson, J. (2022) · Physical Chemistry Chemical Physics · doi:10.1039/d2cp01030e · Cited by 44
He, Y., Lü, J., Wang, X., & Shi, J. (2023) · Physical review. B./Physical review. B · doi:10.1103/physrevb.108.054515 · Cited by 43
Celestine, L., Zosiamliana, R., Gurung, S., Bhandari, S. R., Laref, A., Abdullaev, S. S., & Rai, D. P. (2023) · Advanced Theory and Simulations · doi:10.1002/adts.202300566 · Cited by 42
Does trapped O 2 form in the bulk of LiNiO 2 during charging?
Juelsholt, M., Chen, J., Pérez‐Osorio, M. A., Rees, G. J., Coutinho, S. D. S., Maynard-Casely, H. E., Liu, J., Everett, M. S., Agrestini, S., García‐Fernández, M., et al. (2024) · Energy & Environmental Science · doi:10.1039/d3ee04354a · Cited by 42
Germanene and stanene on two-dimensional substrates: Dirac cone and Z2 invariant
Ni, Z., Minamitani, E., Ando, Y., & Watanabe, S. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.96.075427 · Cited by 44
Beyond the random phase approximation with a local exchange vertex
Hellgren, M., Colonna, N., & de Gironcoli, S. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.045117 · Cited by 45
Pasquier, D., & Yazyev, O. V. (2019) · 2D Materials · doi:10.1088/2053-1583/ab0188 · Cited by 45
Metadata
- Authors
- Schlipf, M., & Gygi, F.
- Affiliations
- University of California, Davis (US)
- Corresponding author
- Schlipf, Martin
- Venue
- Computer Physics Communications
- Publisher
- Elsevier BV
- Published
- 2015-11
- Volume
- 196
- Pages
- 36-44
- ISSN
- 0010-4655 (ISSN-L)
- OpenAlex
- W1695703141
- Cited by
- 1,300
- References
- 27
- Citations by year
- 2026: 145 · 2025: 193 · 2024: 158 · 2023: 147 · 2022: 155 · 2021: 141 · 2020: 120 · 2019: 109 · 2018: 80 · 2017: 39 · 2016: 11 · 2015: 2
- FWCI
- 22.33
- Type
- journal article
- Language
- en
- Open access
- hybrid
- doi.org
- Licence
- Locations
- Computer Physics Communications (publishedVersion, cc-by)
- arXiv (Cornell University) (submittedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- arXiv (Cornell University)
- Funders
- Office of Science (DE-AC02-06CH11357)
- Argonne National Laboratory
- U.S. Department of Energy (DOE-BES DE-SC0008938)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Materials Science › Metals and Alloys › Thermodynamic and Structural Properties of Metals and Alloys
- Keywords
- norm-conserving pseudopotentials, Nelder-Mead algorithm, quality function, FLAPW, FLEUR, periodic table
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
