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
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
From ultrasoft pseudopotentials to the projector augmented-wave method
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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
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Efficient pseudopotentials for plane-wave calculations
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Separable dual-space Gaussian pseudopotentials
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Efficacious Form for Model Pseudopotentials
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Electron-phonon scattering and stacking sequences in hexagonal boron nitride: An ab initio study
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Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
MacEnulty, L., & O’Regan, D. D. (2023) · Physical review. B./Physical review. B · doi:10.1103/physrevb.108.245137 · Cited by 15
Competition between elastic and chemical effects in the doping, defect association, and hydration of barium stannate
Geneste, G., & Dezanneau, G. (2017) · Solid State Ionics · doi:10.1016/j.ssi.2017.05.015 · Cited by 15
Cold and hot uranium in DFT calculations: Investigation by the GTH pseudopotential, PAW, and APW + lo methods
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Giant photoinduced lattice distortion in oxygen vacancy ordered SrCoO2.5 thin films
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Second harmonic generation in two-dimensional transition metal dichalcogenides with growth and post-synthesis defects
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Defect and crystal structure variation in Tl-doped TlGaTe2 semiconductor alloys: An experimental and theoretical study
Abdullayev, A. P., Samadov, S. F., Abiyev, A. S., Sidorin, A. A., Trung, N. V. M., Orlov, O. S., Mammadov, F. М., Babayeva, F. S., Самедов, О. А., & Musazade, I. V. (2025) · Journal of Alloys and Compounds · doi:10.1016/j.jallcom.2025.182773 · Cited by 14
Gamma-induced porosity reduction and self-healing in W–Ni alloys: Evidence from multi-technique characterization
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Elucidating the Origin of the Low Anion Intercalation Potential of Graphene-like Graphite: A DFT Study
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Extreme accumulation of ammonia on electroreduced mackinawite: An abiotic ammonia storage mechanism in early ocean hydrothermal systems
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Projector augmented-wave method: an analysis in a one-dimensional setting
Dupuy, M.-S. (2019) · ESAIM Mathematical Modelling and Numerical Analysis · doi:10.1051/m2an/2019017 · Cited by 14
New Zirconium Diboride Polymorphs—First-Principles Calculations
Maździarz, M., & Mościcki, T. (2020) · Materials · doi:10.3390/ma13133022 · Cited by 14
“Projector augmented wave method (PAW) pseudopotentials used for LDA and PBE XC functionals were taken from PseudoDojo project [39].”
Method
Symmetry of ferroelectric switching and domain walls in hafnium dioxide
Zhao, G., Liu, X., Ren, W., Zhu, X., & Yu, S. (2022) · Physical review. B./Physical review. B · doi:10.1103/physrevb.106.064104 · Cited by 14
Contribution of lattice parameter and vacancies on anisotropic optical properties of tin sulphide
Zandalazini, C. I., Sanchez, J. N., Albanesi, E. A., Gupta, Y., & Arun, P. (2018) · Journal of Alloys and Compounds · doi:10.1016/j.jallcom.2018.02.262 · Cited by 14
The fate of planetary cores in giant and ice-giant planets
Mazevet, S., Musella, R., & Guyot, F. (2019) · Astronomy and Astrophysics · doi:10.1051/0004-6361/201936288 · Cited by 14
Band gap bowings of ternary REN (RE = Sc, Y, La, and Lu) alloys
Winiarski, M. J., & Kowalska, D. A. (2020) · Journal of Alloys and Compounds · doi:10.1016/j.jallcom.2020.153961 · Cited by 14
Automated generation of highly accurate, efficient and transferable pseudopotentials
Hansel, R. A., Brock, C. N., Paikoff, B. C., Tackett, A. R., & Walker, D. G. (2015) · Computer Physics Communications · doi:10.1016/j.cpc.2015.06.014 · Cited by 14
“Today materials exploration is being performed by scaling up DFT calculations to thousands of DFT test cases to generate libraries of materials properties from DFT analysis [11].”
Method
Nuclear volume and mass dependent fractionation of cerium isotopes
Schauble, E. A. (2024) · GEOCHEMICAL JOURNAL · doi:10.2343/geochemj.gj24019 · Cited by 15
Stability, electronic structures, and band alignment of two-dimensional IIA -IV- N2 materials
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Ogawa, T., Kobayashi, S., Wada, M., Fisher, C. A. J., Kuwabara, A., Kato, T., Yoshiya, M., Kitaoka, S., & Moriwake, H. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.93.201107 · Cited by 13
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Orbital magnetism and chemical shielding in the projector augmented-wave formalism
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Self-citation
Time-dependent density functional theory with the orthogonal projector augmented wave method
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Fast and scalable finite-element based approach for density functional theory calculations using projector augmented wave method
Ramakrishnan, K., Das, S. K., & Motamarri, P. (2025) · Physical review. B./Physical review. B · doi:10.1103/physrevb.111.035101 · Cited by 14
“We obtain the PAW data set and ONCV pseudopotential data from pseudodojo [89, 90] repository for our comparative study.”
Fundamental properties and phase stability of B1 and B2 phases of MgO over a wide range of pressures and temperatures: A first-principles study
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A DFT study of defects in paramagnetic Cr 2 O 3
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“The projector augmented wave [11] approach, implemented to Abinit code [12,13] was applied for the computations.”
Method
Data-Driven Studies of Two-Dimensional Materials and Their Nonlinear Optical Properties
Wagoner-Oshima, K., Bhattarai, R., Terrones, H., & Rhone, T. D. (2025) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.4c20385 · Cited by 11
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Dominskiy, D. I., Kharlanov, O. G., Trukhanov, V. A., Sosorev, A. Y., Сорокина, Н. И., Kazantsev, M. S., Lazneva, E. F., Gerasimova, N. B., Sobolev, V. S., Komolov, А. S., et al. (2022) · ACS Applied Electronic Materials · doi:10.1021/acsaelm.2c01481 · Cited by 11
Light: A new handle to control the structure of cesium lead iodide
Paillard, C., & Bellaïche, L. (2023) · Physical review. B./Physical review. B · doi:10.1103/physrevb.107.054107 · Cited by 11
“Yet, temperature or pressure are slow, cumbersome and energy-ineﬃcient ∗ charles.paillard@centralesupelec.fr [19, 20] and the AtomPAW software [21].”
Background
Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm
Payne, A., Avendaño-Franco, G., He, X., Bousquet, É., & Romero, A. H. (2019) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp03618k · Cited by 11
Control of polymorphism during epitaxial growth of hyperferroelectric candidate LiZnSb on GaSb (111)B
Du, D., Strohbeen, P. J., Paik, H., Zhang, C., Genser, K. T., Rabe, K. M., Voyles, P. M., Schlom, D. G., & Kawasaki, J. K. (2020) · Journal of Vacuum Science & Technology B Nanotechnology and Microelectronics Materials Processing Measurement and Phenomena · doi:10.1116/1.5145217 · Cited by 11
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Tantardini, C., Iliaš, M., Giantomassi, M., Kvashnin, A. G., Pershina, V., & Gonze, X. (2023) · Computer Physics Communications · doi:10.1016/j.cpc.2023.109002 · Cited by 10
“The precision of the developed ONCVPs is tested at the scalar-relativistic level by comparison with AE references, for monoatomic face-centered cubic primitive cells, based on the ∆ -Gauge [55] and ∆ 1 -Gauge[56] descriptors.”
BackgroundMethodInfluential
Uncertainty of DFT Calculated Mechanical and Structural Properties of Solids due to Incompatibility of Pseudopotentials and Exchange–Correlation Functionals
Maździarz, M. (2024) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.4c01036 · Cited by 12
“And for how many XC functionals are the pseudopotentials constructed/available?”
Background
Band gap evolution of bulk Cu3N and monolayer Cu2N under nonhydrostatic strain
Winiarski, M. (2018) · Journal of Solid State Chemistry · doi:10.1016/j.jssc.2018.07.018 · Cited by 10
Hydrostatic pressure induced structural phase transition and mechanical properties of fluoroperovskite
Cheng, H., Mao, A.-J., Cheng, X., Tian, H., Dou, X., Yang, S.-M., & Xiao-Yu, K. (2019) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/ab420d · Cited by 10
Atomic and electronic structure of two-dimensional Mo(1− x )W x S2 alloys
Xia, X., Loh, S. M., Viner, J., Teutsch, N. C., Graham, A., Kandyba, V., Barinov, A., Sánchez, A. M., Smith, D. C., Hine, N. D. M., et al. (2021) · Journal of Physics Materials · doi:10.1088/2515-7639/abdc6e · Cited by 10
First-principles study of strain-induced Jahn–Teller distortions in BaFeO 3
Cherair, I., Bousquet, É., Schmitt, M. M., Iles, N., & Kellou, A. (2018) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/aac46d · Cited by 10
Manganese hydrides and superhydrides at high pressure
Charraud, J.-B., Geneste, G., & Torrent, M. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.100.224102 · Cited by 9
Self-citation
Structural, electronic, optical and thermoelectric properties of LaMO3 (M = Ga or In) cubic perovskites: DFT study
Selmani, Y., Labrim, H., & Bahmad, L. (2024) · Modern Physics Letters B · doi:10.1142/s0217984924504645 · Cited by 9
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Charraud, J.-B., Geneste, G., Torrent, M., & Maillet, J. (2022) · The Journal of Chemical Physics · doi:10.1063/5.0085173 · Cited by 9
Self-citation
Multipole-preserving quadratures for the discretization of functions in real-space electronic structure calculations
Genovese, L., & Deutsch, T. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp01236h · Cited by 9
Structural relaxation of BaTiO3 slab with tetragonal (100) surface: Ab-initio comparison of different thickness
Goh, E. S., Ong, L.-H., Yoon, T. L., & Chew, K. (2016) · Current Applied Physics · doi:10.1016/j.cap.2016.08.024 · Cited by 9
Synthesis, Structure, and Electronic Properties of Sn9O5Cl4(CN2)2
Löber, M., Geißenhöner, C. S., Ströbele, M., Indris, S., Romao, C. P., & Meyer, H. (2019) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.9b02229 · Cited by 9
To bend or not to bend, the dilemma of multiple bonds
Pizzochero, M., Bonfanti, M., & Martinazzo, R. (2019) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp05192a · Cited by 9
The uncertainty pyramid for electronic-structure methods
Lejaeghere, K. (2020) · Elsevier eBooks · doi:10.1016/b978-0-08-102941-1.00002-x · Cited by 10
Surface relaxation and rumpling of Sn-doped β−Ga2O3(010)
Pancotti, A., Back, T. C., Hamouda, W., Lachheb, M., Lubin, C., Soukiassian, P. G., Boeckl, J., Dorsey, D. L., Mou, S., Asel, T. J., et al. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.245306 · Cited by 9
Chemical bonding with plane waves
Nelson, R., Ertural, C., Müller, P. C., & Dronskowski, R. (2022) · Elsevier eBooks · doi:10.1016/b978-0-12-823144-9.00120-5 · Cited by 8
Network Connectivity and Crystallization in the Transparent Ferroelectric Nanocomposite LaBGeO5
Paterson, A. L., Werner‐Zwanziger, U., & Zwanziger, J. W. (2019) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b02430 · Cited by 9
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Schmidt, R., Ströbele, M., Romao, C. P., Enseling, D., Jüstel, T., & Meyer, H. (2019) · Dalton Transactions · doi:10.1039/c9dt02564b · Cited by 9
Giant Second Harmonic Generation by Photoinduced Phase Engineering
Li, X., Song, B., Yan, J., Cao, H., Xue, T., Chen, J., Dai, Y., Du, L., Zhang, Q., Meng, S., et al. (2025) · Nano Letters · doi:10.1021/acs.nanolett.5c00536 · Cited by 8
A-site cation substitution effects on lattice distortion and open-volume defects in Nd–Ca/Sr and Pr–Ca perovskite manganites
Jabarov, S. H., Hakhverdiyeva, Z. E., Samadov, S. F., Sidorin, A. A., Trung, N. V. M., Abiyev, A. S., Aliyev, Y. I., Tiep, N. V., Trukhanov, S. V., & Trukhanov, A. V. (2026) · Micro and Nanostructures · doi:10.1016/j.micrna.2026.208659 · Cited by 8
Toward Routine Gauge-Including Projector Augmented-Wave Calculations for Metallic Systems: The Case of ScT2Al (T = Ni, Pd, Pt, Cu, Ag, Au) Heusler Phases
Ferreira, A. R., Reuter, K., & Scheurer, C. (2016) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.6b08418 · Cited by 8
From Metallic LnTt (Ln = La, Nd; Tt = Si, Ge, Sn) to Electron‐precise Zintl Phase Hydrides LnTtH
Werwein, A., Auer, H., Kuske, L., & Kohlmann, H. (2018) · Zeitschrift für anorganische und allgemeine Chemie · doi:10.1002/zaac.201800062 · Cited by 8
Electronic Structure of Rock Salt Alloys of Rare Earth and Group III Nitrides
Winiarski, M. (2020) · Materials · doi:10.3390/ma13214997 · Cited by 8
“The PAW atomic datasets taken from the JTH table [32] with the Perdew-Wang [33] (LDA) parameterization of the exchange-correlation energy were employed in this task.”
Method
Large photostriction near the phase boundary in BiFe O 3 under varying epitaxial strain
Yang, Y., Dansou, C., Paillard, C., He, J., Xiang, H., & Bellaïche, L. (2024) · Physical review. B./Physical review. B · doi:10.1103/physrevb.109.184111 · Cited by 8
Solution-phase synthesis of alloyed Ba(Zr 1− x Ti x )S 3 perovskite and non-perovskite nanomaterials
Zilevu, D., Miller, K., Arrykova, N., Locke, A., & Creutz, S. E. (2024) · Nanoscale · doi:10.1039/d4nr02412e · Cited by 8
First-principles study on the electronic and optical properties of strain-tuned mixed-halide double perovskites Cs2TiI 6−x Br x
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Seeking an accurate generalized-gradient approximation functional for high pressure molecular fluids
Dubois, V., Desbiens, N., & Clérouin, J. (2017) · Journal of Applied Physics · doi:10.1063/1.5005905 · Cited by 8
Flat band properties of twisted transition metal dichalcogenide homo- and heterobilayers of MoS$_2$, MoSe$_2$, WS$_2$ and WSe$_2$Preprint
Vitale, V., Atalar, K., Mostofi, A. A., & Lischner, J. (2021) · arXiv (Cornell University) · doi:10.48550/arxiv.2102.03259 · Cited by 8
“We use the Perdew-Burke-Ernzerhof exchangecorrelation functional [3] with projector-augmented-wave pseudopotentials [4, 5], generated from ultra-soft pseudopotentials[6], and a kinetic energy cutoff of 800 eV.”
Method
Elastic-phonon softening mediated ferroelectric properties in AlScN: A first-principles study
Rudresh, J., Srihari, N. V., & Nagaraja, K. K. (2024) · Computational Materials Science · doi:10.1016/j.commatsci.2024.113478 · Cited by 7
Electrochemical Chlorozincate Anion Intercalation into Layered Carbon Materials for the Cathodes of Aqueous Zinc Metal Secondary Batteries
Inoo, A., Inamoto, J., Nakanishi, K., Fujinami, S., & Matsuo, Y. (2024) · Chemistry of Materials · doi:10.1021/acs.chemmater.4c02551 · Cited by 7
Noncollinear magnetic multipoles in collinear altermagnets
Buiarelli, L., Fernandes, R. M., & Birol, T. (2025) · Physical review. B./Physical review. B · doi:10.1103/kq6x-7jfc · Cited by 7
Bi2CoO2F4─A Polar, Ferrimagnetic Aurivillius Oxide-Fluoride
Scott, E. A. S., Vagourdi, E. M., Johnsson, M., Cascos, V. A., John, F., Pickup, D. M., Chadwick, A. V., Djani, H., Bousquet, É., Zhang, W., et al. (2022) · Chemistry of Materials · doi:10.1021/acs.chemmater.2c02745 · Cited by 7
Optical and transport properties of plasma mixtures from ab initio molecular dynamics
White, A. J., Craven, G. T., Sharma, V., & Collins, L. A. (2024) · Physics of Plasmas · doi:10.1063/5.0198003 · Cited by 7
Investigation into Structural Phase Transitions in Layered Titanium-Oxypnictides by a Computational Phonon Analysis
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Ab initio piezoelectric properties of wurtzite ZnO-based alloys: Impact of the c/a cell ratio
Py‐Renaudie, A., Daoust, P., Côté, M., Desjardins, P., & Masut, R. A. (2020) · Physical Review Materials · doi:10.1103/physrevmaterials.4.053601 · Cited by 7
Low-valency gallium PAW for faster defect calculations in GaN using plane wave DFT
Brock, C. N., Baer, B. B., & Walker, D. G. (2020) · Computational Materials Science · doi:10.1016/j.commatsci.2020.110106 · Cited by 7
Effect of zirconium doping on the mechanical properties of $$W_{1-x}Zr_{x}B_2$$ on the basis of first-principles calculations and magnetron sputtered films
Maździarz, M., Psiuk, R., Krawczynska, A. T., Lewandowska, M., & Mościcki, T. (2022) · Archives of Civil and Mechanical Engineering · doi:10.1007/s43452-022-00513-6 · Cited by 7
“Projector augmented wave method (PAW) pseudopotentials used for LDA XC functionals were obtained from PseudoDojo project [35].”
Experimental determination of the temperature- and phase-dependent elastic constants of FeRh
Ourdani, D., Castellano, A., Vythelingum, A. K., Arregi, J. A., Uhlíř, V., Perrin, B., Belmeguenai, M., Roussigné, Y., Gourdon, C., Verstraete, M. J., et al. (2024) · Physical review. B./Physical review. B · doi:10.1103/physrevb.110.014427 · Cited by 7
Isotope effect on hydrogen bond symmetrization in hydrogen and deuterium fluoride crystals by molecular dynamics simulation
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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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