Cited by 313Advanced Chemical Physics StudiesMachine Learning in Materials ScienceThermodynamic and Structural Properties of Metals and Alloys

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

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Jollet, François, Torrent, Marc, Holzwarth, Natalie·2014·Computer Physics Communications

DOI 10.1016/j.cpc.2013.12.023

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Projector augmented-wave method
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How to verify the precision of density-functional-theory implementations via reproducible and universal workflowsPreprint
Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., et al. (2023) · arXiv (Cornell University) · doi:10.17863/cam.102005 · Cited by 5
Influence of Chromium Coating on Microstructure Changes in Zirconium Alloy E110 Under High-Temperature Hydrogenation and Kr Ion Irradiation
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“The vacancy formation energy in the Cr and the α -Zr structures was calculated us-ing the projector augmented wave method implemented in the ABINIT 9.10.3 software package [26–28] in the framework of the electron density functional theory.”
Influential
Electronic structure of the interface between Au and WSe2
Nagireddy, L., Magorrian, S. J., Watson, M. D., Ghimirey, Y. P., Walker, M., Cacho, C., Wilson, N. R., & Hine, N. D. M. (2025) · 2D Materials · doi:10.1088/2053-1583/ae0e31 · Cited by 4
Investigation of hydrogen bonds in proton transfer complexes derived from the reaction of 2- and 4-(N,N-dimethylamino)pyridines with chloranilic acid
Hetmańczyk, J., Hetmańczyk, Ł., Nowicka‐Scheibe, J., Pawlukojć, A., Maurin, J. K., Budzianowski, A., & Schilf, W. (2024) · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · doi:10.1016/j.saa.2024.124241 · Cited by 4
Strontium ferrite under pressure: Potential analog to strontium ruthenate
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Development of an equation of state to characterize an electron beam interacting with an aluminum target
Hebert, D. G., Gardelle, J., Poëtte, G., Robert, G., Dubois, V., & Legrand, P. (2023) · Journal of Applied Physics · doi:10.1063/5.0142922 · Cited by 4
The electronic and optical properties of Cs2BX6 (B = Zr, Hf) perovskites with first-principle method
Zhao, Y.-Y., & Sheng, S.-Y. (2023) · PLoS ONE · doi:10.1371/journal.pone.0292399 · Cited by 4
Magnetic phase dependency of the thermal conductivity of FeRh from thermoreflectance experiments and numerical simulations
Castellano, A., Alhada–Lahbabi, K., Arregi, J. A., Uhlíř, V., Perrin, B., Gourdon, C., Fournier, D., Verstraete, M. J., & Thevenard, L. (2024) · Physical Review Materials · doi:10.1103/physrevmaterials.8.084411 · Cited by 4
Catalytic reduction of N 2O by CO molecules using transition metal-phosphomolybdic acid (TM 1/PMA) single-atom catalysts: A theoretical perspective
Talib, S. H., Ali, B., Dar, A. H., Qurashi, A., Li, J., & Mohamed, S. (2025) · Nano Research Energy · doi:10.26599/nre.2025.9120158 · Cited by 4
Energetics of holmium adsorption on Mo(1 1 2) surface
Szcześniak, M., Oleksy, C., Śliwiński, J., Szukiewicz, R., Wiejak, M., & Kołaczkiewicz, J. (2014) · Applied Surface Science · doi:10.1016/j.apsusc.2014.12.131 · Cited by 4
Variational projector augmented-wave method: theoretical analysis and preliminary numerical results
Blanc, X., Eric Cancès, B., & Dupuy, M.-S. (2019) · Numerische Mathematik · doi:10.1007/s00211-019-01082-2 · Cited by 4
Force-based optimization of pseudopotentials for non-equilibrium configurations
Brock, C. N., Paikoff, B. C., Sallih, M. I. M., Tackett, A. R., & Walker, D. G. (2016) · Computer Physics Communications · doi:10.1016/j.cpc.2016.01.001 · Cited by 4
“For another example, the ABINIT pseudopotential library [5] published in”
BackgroundMethodInfluential
Crystal orientation of epitaxial film deposited on silicon surface
Kaneko, S., Tokumasu, T., Yasui, M., Kurouchi, M., Shiojiri, D., Yasuhara, S., Sahoo, S. K., Can, M. M., Yu, R. S., Sardar, K., et al. (2024) · Scientific Reports · doi:10.1038/s41598-024-61564-8 · Cited by 3
“The projector augmented wave method (PAW) 32 was used with the LDA atomic datasets on the ABINIT web site (https:// www. abinit. org/ psp-tables).”
Method
How do pore sizes affect the oxygen reduction reaction kinetics of platinum electrodes?
Nakahara, K., Ikezawa, A., Inamoto, J., Okajima, T., & Arai, H. (2025) · Journal of Materials Chemistry A · doi:10.1039/d4ta08815h · Cited by 3
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Lu, C., Li, M., Ford, M. J., Kobayashi, R., Amos, R. D., & Reimers, J. R. (2025) · Computational Condensed Matter · doi:10.1016/j.cocom.2025.e01122 · Cited by 3
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Mosina, K., Söll, A., Šturala, J., Veselý, M., Levinský, P., Kaman, O., Dirnberger, F., Materzanini, G., Marzari, N., Rignanese, G., et al. (2026) · Advanced Functional Materials · doi:10.1002/adfm.202523178 · Cited by 3
“The PBE functional was used for all calculations with the projector-augmented wave method (PAW) obtained from the PSEUDOJO library 29 with a wavefunction kinetic energy cutoff E cut = 50 Ry and a charge density energy cutoff E cut = 500 Ry.”
First-principles study of the deformation and migration mechanisms of Li–La–Ti–O perovskite under uniaxial stress
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Hydrogen interactions in solution-strengthened niobium-based alloys for direct internal recycling
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Werwein, A., Hansen, T. C., & Kohlmann, H. (2019) · Crystals · doi:10.3390/cryst9110600 · Cited by 3
“Projector augmented wave (PAW) [40] atomic data were taken from the JTH PAW atomic dataset table [41,42].”
Method
First-principles phonon calculations for lattice dynamics, thermal expansion and lattice thermal conductivity of CoSi in the high temperature region
Sk, S., & Pandey, S. K. (2022) · Europhysics Letters (EPL) · doi:10.1209/0295-5075/ac61af · Cited by 3
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Ultrastrong Coupling between Polar Distortion and Optical Properties in Ferroelectric MoBr2O2
Li, Z., Varrassi, L., Yang, Y., Franchini, C., Bellaïche, L., & He, J. (2024) · Journal of the American Chemical Society · doi:10.1021/jacs.4c03296 · Cited by 3
Large dynamical magnetic effective charges and antimagnetoelectricity from spin and orbital origin in multiferroic BiCoO 3
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Correlational analysis of Eu 3+ charge transfer state using La effective charge in La-based mixed-anion host compounds
Yoshimatsu, R., Okada, M., Ishigaki, T., Watanabe, S., Honma, T., & Ohmi, K. (2017) · Japanese Journal of Applied Physics · doi:10.7567/jjap.56.032601 · Cited by 3
Synthesis of a Cu-Filled Rh17S15 Framework: Microwave Polyol Process Versus High-Temperature Route
Roslova, M. V., Golub, P., Opherden, L., Ovchinnikov, A., Uhlarz, M., Baranov, A. I., Prots', Y. M., Isaeva, A. A., Coduri, M., Herrmannsdörfer, T., et al. (2017) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.7b01102 · Cited by 3
Determination of element–deuterium bond lengths in Zintl phase deuterides by 2 H-NMR
Guehne, R., Auer, H., Kohlmann, H., Haase, J., & Bertmer, M. (2019) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp00292h · Cited by 3
Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets
Phung, Q. M., Hagai, M., Xiong, X., & Yanai, T. (2020) · Physical Chemistry Chemical Physics · doi:10.1039/d0cp05229a · Cited by 3
Electronic and magnetic properties of hole-doped topological kagome Fe 1 − x Mn x Sn thin films
Dutta, R., Laxmeesha, P. M., Tandon, T., Tucker, T. D., Sheikh, S., Jayathilake, U. M., Tian, W., Aczel, A. A., Lee, T., Gray, A. X., et al. (2025) · Physical Review Materials · doi:10.1103/st9s-hsyr · Cited by 2
Origin of ferroelectricity in germanium-based inorganic halide perovskites
Zhang, L., Liu, C., Chen, R., Li, M., Ma, X., Kong, X., Singh, D. J., Rignanese, G., & Ren, W. (2025) · Physical review. B./Physical review. B · doi:10.1103/ytr2-c1zh · Cited by 2
Conductivity mechanism of lithium argyrodite solid-state electrolytes
Serra-Maia, R., Rodríguez-Fernández, C. D., Douglas, T. A., & Ferreira, P. J. (2026) · Journal of Materials Chemistry A · doi:10.1039/d5ta08796a · Cited by 2
Influence of grain boundary energy on hydrogen segregation tendencies
Melfi, M., Dana, A., Gelin, S., Afzalimir, S. H., Dabo, I., & Taheri-Mousavi, S. M. (2026) · Computational Materials Science · doi:10.1016/j.commatsci.2026.114623 · Cited by 2
Influence of Cu addition on the structural, magnetic and magnetocaloric properties of the PrCo3 intermetallic compound
Mican, S., One, R.-A., Pop, R.-C., Tiuşan, C., & Tetean, R. (2022) · Journal of Alloys and Compounds · doi:10.1016/j.jallcom.2022.164248 · Cited by 2
Cluster expansion by transfer learning for phase stability predictions
Dana, A., Mu, L., Gelin, S., Sinnott, S. B., & Dabo, I. (2024) · Computational Materials Science · doi:10.1016/j.commatsci.2024.113073 · Cited by 2
“Projector-augmented-wave pseudopotentials from the library P seudo D ojo were selected to represent the ionic cores [38] and the Perdew–Burke–Ernzerhof (PBE) [39] exchange-correlation functional was used to calculate the energies.”
Method
Characterization of He+ implanted W-Zr-B thin films deposited by HiPIMS on additively manufactured Inconel 617 as a candidate system for nuclear components
Rzempołuch, J., Stasiak, T., Maździarz, M., Jasinski, J. J., Woy, U., Psiuk, R., Kowal, M., Kosinska, A., Wilczopolska, M., Mulewska, K., et al. (2025) · Journal of Nuclear Materials · doi:10.1016/j.jnucmat.2025.156091 · Cited by 2
Defects in hafnium-doped lutetium oxide and the corresponding electron traps: a meta-generalized gradient approximation study
Shyichuk, A., Kulesza, D., & Zych, E. (2022) · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · doi:10.1107/s205252062200436x · Cited by 2
Surface alloy formation by adsorption of holmium on Ag/Mo(112) bimetallic surfaces
Kołaczkiewicz, J., & Oleksy, C. (2017) · Surface Science · doi:10.1016/j.susc.2017.11.011 · Cited by 2
EPAW-1.0 code for evolutionary optimization of PAW datasets especially for high-pressure applications
Sarkar, K., Holzwarth, N. A. W., & Wentzcovitch, R. M. M. (2018) · Computer Physics Communications · doi:10.1016/j.cpc.2018.05.019 · Cited by 2
Self-citation
Pair structure, diffusion and pressure in liquid CuZr alloys from ab initio simulations: assessing the sensitivity to the energy cutoff
Amokrane, S., Ayadim, A., Levrel, L., & Jakse, N. (2022) · Modelling and Simulation in Materials Science and Engineering · doi:10.1088/1361-651x/ac5232 · Cited by 2
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Almaghbash, Z. A. A. R., Arbouche, O., Cherifi, A., Bahloul, W., & Djellouli, B. (2022) · Journal of Electronic Materials · doi:10.1007/s11664-022-09570-2 · Cited by 2
Pt-substituted rutile SnO2 (110) surface: first-principles study on its adsorption of formaldehyde
Gulshanah, S., & Bhattacharjee, A. (2024) · Indian Journal of Physics · doi:10.1007/s12648-024-03176-6 · Cited by 2
Two- and one-dimensional quantum spin Hall states in stanene-functionalized GaTe and InTe matrices
Menshchikova, T. V., Rusinov, I. P., Golub, P., Sklyadneva, I. Y., Heid, R., Isaeva, A. A., Кузнецов, В. М., & Chulkov, E. V. (2019) · Journal of Materials Chemistry C · doi:10.1039/c9tc01823a · Cited by 2
Role of Oxygen Functional Groups in Electrochemical Sodium Ion Intercalation into Oxygen-Functionalized Graphitic Carbon Materials
Inamoto, J., Inoo, A., Matsumoto, R., & Matsuo, Y. (2025) · Electrochemistry · doi:10.5796/electrochemistry.25-00050 · Cited by 1
Nanoscale Welding and Strain‐Engineered Photoluminescence of GaN Nanowires
Sharov, V. A., Pavlov, A., Eliseyev, I. A., Moskalev, M., Komarov, S. D., Николаевна, Н. К., Alekseev, P. A., Kapoor, A., Eymery, J., Durand, C., et al. (2025) · Advanced Optical Materials · doi:10.1002/adom.202501821 · Cited by 1
Charges in III-nitrides from electron density partitioning
Gröger, R., & Fikar, J. (2025) · The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics · doi:10.1080/14786435.2025.2572371 · Cited by 1
“The PAW pseudopotentials [19] were taken from the website of PseudoDojo [19].”
Magic distances in twisted bilayer graphene
Palamara, A., Pisarra, M., & Sindona, A. (2025) · npj 2D Materials and Applications · doi:10.1038/s41699-025-00616-7 · Cited by 1
“DFT calculations were performed using the Quantum Espresso (QE) package 59,60 within the projector augmented wave (PAW) method 58 using the PseudoDojo PAW datasets 68 .”
Broadband photoluminescence of epitaxial bismuth nanowires and planar nanostructures
Камильевич, К. А., Fedorov, V. V., Pavlov, A. V., Miniv, D. V., Kirilenko, D. A., Pudikov, D. A., Vexler, M. I., Goltaev, A. S., Komarov, S. D., Nadtochiy, A. M., et al. (2025) · Journal of Materials Chemistry C · doi:10.1039/d5tc03792a · Cited by 1
Mass dependent and field shift isotope fractionation in platinum group elements
Sedlak, A. P. W., Rubtsova, T., & Schauble, E. A. (2026) · GEOCHEMICAL JOURNAL · doi:10.2343/geochemj.gj26004 · Cited by 1
The complex influence of gas-phase hydrogenation, irradiation with high-energy krypton ions and high-temperature oxidation in water vapor flow on the structural-phase state and the formation of defects in zirconium alloy E110 with chromium coatings
Kruglyakov, M. A., Kudiiarov, V. N., Laptev, R., Saburov, N. S., Shelepov, I. A., Malgin, A. G., Vrublevskii, D. B., Svyatkin, L. A., Polischuk, A. A., Ivanov, I. A., et al. (2026) · Journal of Nuclear Materials · doi:10.1016/j.jnucmat.2026.156654 · Cited by 1
Ultrafast lithium-ion diffusion in turbostratic graphite: Multiscale analysis of kinetics and dynamics between twisted graphene layers
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Interactions on the Fermi Sphere in an All-Electron World: The Projector Augmented Wave Implementation of the Mott–Jones Hamilton Population and the Three Archetypal Sphere Packings
Garman, L. C., & Fredrickson, D. C. (2026) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.6c02214 · Cited by 1
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Ab-initio DFT＋ U study on the electronic correlation in multiferroic XY-antiferromagnetic Ba2CoGe2O7
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Projected gradient descent algorithm for ab initio crystal structure relaxation under a fixed unit cell volume
Hu, Y., Yin, J., Gao, X., Liu, X., & Song, H. (2024) · Physical review. B./Physical review. B · doi:10.1103/physrevb.109.224108 · Cited by 1
Ethane under pressure revisited using x-ray diffraction, Raman spectroscopy, infrared absorption, and ab initio calculations up to 150 GPa
Toraille, L., Weck, G., Geneste, G., Pépin, C., Leonel, G. G., & Loubeyre, P. (2024) · The Journal of Chemical Physics · doi:10.1063/5.0212117 · Cited by 1
Influence of vacancy on helium interaction with α-Zirconium
Svyatkin, L. A., Terenteva, D. V., & Laptev, R. (2021) · Journal of Physics Conference Series · doi:10.1088/1742-6596/1989/1/012039 · Cited by 1
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Comment on “Effects of shear methods on shear strengths and deformation modes of two typical transition metal carbides and their unification”
Maździarz, M. (2023) · Physical review. B./Physical review. B · doi:10.1103/physrevb.108.216101 · Cited by 1
“The projector augmented wave method (PAW) pseudopotentials used for the PBE [11] generalized gradient approximation (GGA) exchange–correlation functionals (XC) were obtained from the PseudoDojo project [12].”
Method
Electronic properties of two-dimensional heterostructures based on graphene and transition metal dichalcogenides
Venkateswarlu, S. (2021) · doi:10.70675/82ff8e4az188fz4be0z9496z6ae314d00778 · Cited by 1
Linear-Scaling TDDFT Within the PAW Formalism
Zuehlsdorff, T. J. (2015) · Springer theses · doi:10.1007/978-3-319-19770-8_6
Positron lifetime analysis in aluminum alloys by First-Principles Calculations
Nunomura, N., Nishimura, K., & Matsuda, K. (2017) · Journal of Japan Institute of Light Metals · doi:10.2464/jilm.67.156
Influence of applied pressure on bond distortions and electronic band structure of GeTe: First principle calculations
Singh, J., Singh, B., Singh, G., Kaura, A., & Tripathi, S. K. (2018) · AIP conference proceedings · doi:10.1063/1.5028935
Analytical PAW Projector Functions for Reduced Bandwidth Requirements
Baumeister, P. F., & Tsukamoto, S. (2019) · Platform for Advanced Scientific Computing Conference (PASC) · doi:10.1145/3324989.3325717
“org typical projector set sizes are limited to two projectors per l for s-, p-, and d-projectors [10].”
Background
Effects of Hubbard term correction on the structural parameters and electronic properties of wurtzite ZnPreprint
Goh, E. S., Mah, J. W., & Yoon, T. L. (2017) · arXiv (Cornell University) · doi:10.48550/arxiv.1703.02496
“ABINIT electronic package [12] withintheframeworkofprojector-augmented-wave(PAW)potentials[13]andLDAexchange correlationfunctionals.The PAWpotentials usedare fromthedatasets provided byJollet et al. [14]. The plane wave basis sets are expanded to kinetic energy cutoﬀ of 34 Hartree whereastheMonkhorst-Packk-pointmeshis…”
Background
A quantum-mechanical map for bonding and properties in materials
Raty, J., Schumacher, M., Golub, P., Deringer, V. L., Gatti, C., & Wuttig, M. (2019) · ORBi (University of Liège)
Electronic properties of La1−Tl N systems by ab initio calculations
Ruszała, P., Winiarski, M. J., & Samsel-Czekała, M. (2021) · Journal of Physics and Chemistry of Solids · doi:10.1016/j.jpcs.2021.110274
Modeling of Warm Dense Plasmas for the Determination of Transport Properties and Equation of State
Gill, N. M. (2020)
Catalytic Performance of Single-Atom Catalysts M 1/ PW 12O 40 for Alkyne HydrogenationPreprint
Talib, S. H., Jiang, X., Feng, S., & Yu, Q. (2022) · SSRN Electronic Journal · doi:10.2139/ssrn.4138699
Investigation of the adsorption mechanism of formaldehyde on pure and Pt- doped rutile SnO2 (110) surfaces: a theoretical analysis via first principles studyPreprint
Gulshanah, S., & Bhattacharjee, A. (2023) · Research Square · doi:10.21203/rs.3.rs-2591309/v1
Catalytic Performance of Single-Atom Catalysts M1/PW12O40 for Alkyne HydrogenationPreprint
Talib, S. H., Jiang, X., Feng, S., Zhao, M., & Yu, Q. (2023) · Research Square · doi:10.21203/rs.3.rs-2716453/v1
Investigation of the adsorption mechanism of formaldehyde on pure and Pt-doped rutile SnO2 (110) surfaces: a theoretical analysis via first principles studyPreprint
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Generating and Grading 34 Optimised Norm-Conserving Vanderbilt Pseudopotentials for Actinides and Super Heavy Elements in the PseudodojoPreprint
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“Calculations are carried out using Abinit 9.10.1 [99–101], within the Perdew-Burke-Ernzerhof approximation for the solids (PBEsol) [102] and using a basis of projector augmented waves (PAW) with Jollet-Torrent-Holzwarth PAW type pseudo-potentials obtained from PseudoDojo [103–105].”
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“Les fichiers de pseudo-potentiel sont disponibles sur le site internet de abinit [93, 94].”
Background
Stochastic GW with the orthogonalized projector augmented wave method
Bazile, D., Nguyen, M., Kon, Y., Allen, T., & Neuhauser, D. (2026) · The Journal of Chemical Physics · doi:10.1063/5.0336604
“In the OPAW calculations, LDA atomic datasets from the ABINIT database were used [46], whereas the NCPP calculations employed norm-conserving pseudopotentials in the Hamann form [29].”
Etude des propriétés du cuivre sous conditions extrêmes et hors de l'équilibre thermique
Jourdain, N. (2018) · theses.fr (ABES) · doi:10.70675/8bc34426z492az4e4dzbe58z79e5b97ef2fc
Studies of superhydrides by ab-initio and machine learning accelerated random structure searching
Charraud, J.-B. (2021) · doi:10.70675/f651deb3zd5aez4ea4z9e4az95a36cb07948
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Delgado, A., Daugherty, M. C., Tang, W., Louie, S. G., & Fischer, F. R. (2026) · Journal of the American Chemical Society · doi:10.1021/jacs.6c00668
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DFT+U investigation of optical, thermoelectric, and Hirshfeld surface properties of the metallic hybrid perovskite [NH3–(CH2)4–NH3]MnCl4
Ziouani, H., Hidaoui, S., Njafa, J.-P. T., Mazouar, S., Abdelillah, T., Khechoubi, E. M., & Ettakni, M. (2026) · Next Materials · doi:10.1016/j.nxmate.2026.102131
Electronic properties governing the phase stability and elastic anisotropy of C14 and C15 Cr–Hf–Nb Laves phases
Diaz-Choque, M., Schuch, C. F., & Eleno, L. T. F. (2026) · Physica B Condensed Matter · doi:10.1016/j.physb.2026.419303
“For the electronic properties calculations, the electron-ion interaction was represented by the Blöchl’s projector-augmented wave (PAW) method [32], with pseudopotentials from Pseudo Dojo library [33].”
Electronic properties governing the phase stability and elastic anisotropy of C14 and C15 Cr–Hf–Nb Laves phasePreprint
Diaz-Choque, M., Schuch, C. F., & Eleno, L. T. F. (2026) · SSRN Electronic Journal · doi:10.2139/ssrn.6899015
Probing Multipolar Order in the Candidate Altermagnet MnF 2 through the Elastocaloric Effect under Strain
Anonymous, Buiarelli, L., Noad, H. M. L., Mackenzie, A. P., Fernandes, R. M., Birol, T., Schmalian, J., & Gati, E. (2026) · Physical Review Letters · doi:10.1103/svrz-315w
Interplay between charge correlations and superconductivity across the superconducting domes of CsV 3 Sb ( 5 − x ) Sn x
Anonymous, Alvarado, S. J. G., Ortiz, B. R., Schwarz, S., Pokharel, G., Buiarelli, L., Park, H. H., Yuan, S., Yin, R., Sarker, S., et al. (2026) · Physical review. B./Physical review. B · doi:10.1103/bcqw-7lsf

Authors: Jollet, F., Torrent, M., & Holzwarth, N.
Affiliations: Commissariat à l'Énergie Atomique et aux Énergies Alternatives (FR)
Wake Forest University (US)
ORCID: Torrent, Marc
Holzwarth, Natalie
Venue: Computer Physics Communications
Publisher: Elsevier BV
Published: 2014-04
Volume: 185
Issue: 4
Pages: 1246-1254
ISSN: 0010-4655 (ISSN-L)
DOI: 10.1016/j.cpc.2013.12.023
OpenAlex: W2122617276
Cited by: 313
References: 27
Citations by year: 2026: 37 · 2025: 35 · 2024: 33 · 2023: 24 · 2022: 32 · 2021: 16 · 2020: 30 · 2019: 32 · 2018: 21 · 2017: 20 · 2016: 21 · 2015: 9 · 2014: 3
FWCI: 8.79
Type: journal article
Language: en
Open access: green
arxiv.org
Licence: www.elsevier.com/tdm/userlicense/1.0/ (tdm)
www.elsevier.com/legal/tdmrep-license (tdm)
Locations: Computer Physics Communications (publishedVersion)
arXiv (Cornell University) (submittedVersion)
arXiv (Cornell University)
Funders: National Science Foundation (DMR-1105485)
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: projector augmented wave method, pseudopotentials, transferability, XML data format, periodic table elements, electronic structure simulation

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