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Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format
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“Leveraging the SSSP protocol, we identify two optimal PSP libraries, named SSSP efficiency and SSSP precision (version 1.1), that provide thoroughly tested and precise PSPs for 85 elements of the periodic table, selected from publicly available PSP libraries [16-22], for which the original authors should be acknowledged.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [16]
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“Leveraging the SSSP protocol, we identify two optimal PSP libraries, named SSSP efficiency and SSSP precision (version 1.1), that provide thoroughly tested and precise PSPs for 85 elements of the periodic table, selected from publicly available PSP libraries [16-22], for which the original authors should be acknowledged.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [16]
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Cites
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Self-citation
Cited by
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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
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 2,263
“[22, 37] This seems to suggest that the error originates from the freezing of the core rather than from pseudizing the valence electrons.”
BackgroundMethodInfluentialPseudopotentials 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
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
“Alternative definitions of ∆ have recently appeared as well ( 27, 28 ), and essentially render the same information.”
Self-citationPrecision 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
Recent developments in the ABINIT software package
Gonze, X., Jollet, F., Araujo, F. A., Adams, D. J., Amadon, B., Applencourt, T., Audouze, C., Beuken, J.-M., Bieder, J., Bokhanchuk, A., et al. (2016) · Computer Physics Communications · doi:10.1016/j.cpc.2016.04.003 · Cited by 901
“More technical details on this unfolding procedure are available in Ref.”
MethodInfluentialSelf-citationThe Abinitproject: Impact, environment and recent developments
Gonze, X., Amadon, B., Antonius, G., Arnardi, F., Baguet, L., Beuken, J.-M., Bieder, J., François Bottin, A., Bouchet, J., Bousquet, É., et al. (2019) · Computer Physics Communications · doi:10.1016/j.cpc.2019.107042 · Cited by 779
Self-citationLehner, A. J., Fabini, D. H., Evans, H. A., Hébert, C., Smock, S. R., Hu, J., Wang, H., Zwanziger, J. W., Chabinyc, M. L., & Seshadri, R. (2015) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b03147 · Cited by 518
ABINIT: Overview and focus on selected capabilities
Romero, A. H., Allan, D. C., Amadon, B., Antonius, G., Applencourt, T., Baguet, L., Bieder, J., François Bottin, A., Bouchet, J., Bousquet, É., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5144261 · Cited by 350
Self-citationTB2J: A python package for computing magnetic interaction parameters
He, X., Helbig, N., Verstraete, M. J., & Bousquet, É. (2021) · Computer Physics Communications · doi:10.1016/j.cpc.2021.107938 · Cited by 365
GPAW: An open Python package for electronic structure calculations
Mortensen, J. J., Larsen, A. H., Kuisma, M. J., Ivanov, A. V., Taghizadeh, A., Peterson, A. A., Haldar, A., Dohn, A. O., Schäfer, C., Jónsson, E. Ö., et al. (2024) · The Journal of Chemical Physics · doi:10.1063/5.0182685 · Cited by 306
“The electronic structure code Abinit [82] also reads the PAW-XML format allowing GPAW and Abinit to share PAW dataset collections such as the Jollet-Torrent-Holzwarth collection [83].”
MethodElastic constants of beryllium: a first-principles investigation
Corso, A. D. (2016) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/28/7/075401 · Cited by 260
Hexagonal Layered Polymeric Nitrogen Phase Synthesized near 250 GPa
Laniel, D., Geneste, G., Weck, G., Mézouar, M., & Loubeyre, P. (2019) · Physical Review Letters · doi:10.1103/physrevlett.122.066001 · Cited by 195
Structurally triggered metal-insulator transition in rare-earth nickelates
Mercy, A., Bieder, J., Íñiguez, J., & Ghosez, P. (2017) · Nature Communications · doi:10.1038/s41467-017-01811-x · Cited by 174
Importance of finite-temperature exchange correlation for warm dense matter calculations
Karasiev, V. V., Calderín, L., & Trickey, S. B. (2016) · Physical review. E · doi:10.1103/physreve.93.063207 · Cited by 155
Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials
Schmidt, J., Hoffmann, N., Wang, H., Borlido, P., Carriço, P. J. M. A., Cerqueira, T. F. T., Botti, S., & Marques, M. A. L. (2023) · Advanced Materials · doi:10.1002/adma.202210788 · Cited by 181
Unconventional Crystal Structure of the High-Pressure Superconductor La 3 Ni 2 O 7
Puphal, P., Reiss, P., Enderlein, N., Wu, Y., Khaliullin, G., Sundaramurthy, V., Priessnitz, T., Knauft, M., Suthar, A., Richter, L., et al. (2024) · Physical Review Letters · doi:10.1103/physrevlett.133.146002 · Cited by 135
Vitale, V., Atalar, K., Mostofi, A. A., & Lischner, J. (2021) · 2D Materials · doi:10.1088/2053-1583/ac15d9 · Cited by 91
“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.”
MethodBosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., et al. (2023) · Nature Reviews Physics · doi:10.1038/s42254-023-00655-3 · Cited by 89
“63, in which a modified metric Δ 1 was suggested, renormalized to a reference value of V 0 and B 0 .”
BackgroundThe psml format and library for norm-conserving pseudopotential data curation and interoperability
Garcı́a, A., Verstraete, M. J., Pouillon, Y., & Junquera, J. (2018) · Computer Physics Communications · doi:10.1016/j.cpc.2018.02.011 · Cited by 89
“Examples of the latter are the ultrasoft pseudopotential library by Garrity, Bennett, Rabe and Vanderbilt [33, 34], the PSLibrary associated with QE [35], the Jollet-TorrentHolzwarth [36] PAW library, and the libraries being built [37, 38, 39] using multi-projector norm-conserving pseudopotentials generated by the onc…”
MethodValidation of Pseudopotential Calculations for the Electronic Band Gap of Solids
Borlido, P., Doumont, J., Tran, F., Marques, M. A. L., & Botti, S. (2020) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.0c00214 · Cited by 87
Goh, E. S., Mah, J. W., & Yoon, T. L. (2017) · Computational Materials Science · doi:10.1016/j.commatsci.2017.06.032 · Cited by 82
“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…”
BackgroundAb initio based equation of state of dense water for planetary and exoplanetary modeling
Mazevet, S., Licari, A., Chabrier, G., & Potekhin, A. Y. (2018) · Astronomy and Astrophysics · doi:10.1051/0004-6361/201833963 · Cited by 82
“For densities up to 5 g cm−3, we used two projector augmented wave (PAW) pseudopotentials generated by Jollet et al. (2014).”
MethodProjector augmented-wave pseudopotentials for uranium-based compounds
Torres, E., & Kaloni, T. P. (2019) · Computational Materials Science · doi:10.1016/j.commatsci.2019.109237 · Cited by 79
Systematic pseudopotentials from reference eigenvalue sets for DFT calculations
Rivero, P., García-Suárez, V. M., Pereñiguez, D., Utt, K., Yang, Y., Bellaïche, L., Park, K., Ferrer, J., & Barraza‐Lopez, S. (2014) · Computational Materials Science · doi:10.1016/j.commatsci.2014.11.026 · Cited by 79
Jia, Y., Miglio, A., Poncé, S., Gonze, X., & Mikami, M. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.93.155111 · Cited by 66
First-principles study of the luminescence of Eu 2 + -doped phosphors
Jia, Y., Miglio, A., Poncé, S., Mikami, M., & Gonze, X. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.96.125132 · Cited by 66
Non-noble metal single-atom catalyst of Co1/MXene (Mo2CS2) for CO oxidation
Talib, S. H., Baskaran, S., Yu, X., Yu, Q., Bashir, B., Muhammad, S., Hussain, S., Chen, X., & Li, J. (2020) · Science China Materials · doi:10.1007/s40843-020-1458-5 · Cited by 65
Sampling the Materials Space for Conventional Superconducting Compounds
Cerqueira, T. F. T., Sanna, A., & Marques, M. A. L. (2023) · Advanced Materials · doi:10.1002/adma.202307085 · Cited by 68
Damewood, L., Busemeyer, B., Shaughnessy, M., Fong, C. Y., Yang, L. H., & Felser, C. (2015) · Physical Review B · doi:10.1103/physrevb.91.064409 · Cited by 63
Large second harmonic generation in alloyed TMDs and boron nitride nanostructures
Lucking, M., Beach, K., & Terrones, H. (2018) · Scientific Reports · doi:10.1038/s41598-018-27702-9 · Cited by 58
Accurate tight-binding Hamiltonians for two-dimensional and layered materials
Agapito, L. A., Fornari, M., Ceresoli, D., Ferretti, A., Stefano Curtarolo, A., & Nardelli, M. B. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.93.125137 · Cited by 58
“Libraries of PAW datasets for almost all elements in the periodic table are available: PSlibrary 20 , GBRV 21 , JTH 22 , GPAW 23 , VASP 24 , ATOMPAW 25 , and GIPAW, used in the calculation of NMR shifts 26 .”
Epitaxy, exfoliation, and strain-induced magnetism in rippled Heusler membranes
Du, D., Manzo, S., Zhang, C., Saraswat, V., Genser, K. T., Rabe, K. M., Voyles, P. M., Arnold, M. S., & Kawasaki, J. K. (2021) · Nature Communications · doi:10.1038/s41467-021-22784-y · Cited by 58
Ishito, K., Mao, H., Kobayashi, K., Kousaka, Y., Togawa, Y., Kusunose, H., Kishine, J., & Satoh, T. (2023) · Chirality · doi:10.1002/chir.23544 · Cited by 53
“We used a projector augmented wave method [44, 45] as the pseudo-potential and generalized gradient approximation to the exchange-correlation potential in the Perdew–Burke–Ernzerhof form.”
MethodCO oxidation on MXene (Mo2CS2) supported single-atom catalyst: A termolecular Eley-Rideal mechanism
Talib, S. H., Lu, Z., Bashir, B., Hussain, S., Ahmad, K., Khan, S., Haider, S., Yang, Z., Hermansson, K., & Li, J. (2022) · Chinese Chemical Letters · doi:10.1016/j.cclet.2022.04.010 · Cited by 49
Geneste, G., Amadon, B., Torrent, M., & Dezanneau, G. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.96.134123 · Cited by 49
Self-citationCharged domain walls in improper ferroelectric hexagonal manganites and gallates
Småbråten, D. R., Meier, Q. N., Skjærvø, S. H., Inzani, K., Meier, D., & Selbach, S. M. (2018) · Physical Review Materials · doi:10.1103/physrevmaterials.2.114405 · Cited by 49
Schauble, E. A., & Young, E. D. (2021) · Reviews in Mineralogy and Geochemistry · doi:10.2138/rmg.2021.86.04 · Cited by 50
“DFT-PAW models are constructed mainly using version 1.0 of the JTH set of PAW data (Jollet et al. 2014), which is a publicly available library covering most of the periodic table that is similar in many respects to the GBRV and PSLibrary repositories described earlier.”
MethodInfluentialLi, Y., Fan, N., Wu, J., Xu, B., Li, X., Liu, X., Xiao, Y., Hou, D., Feng, X., Zhang, J., et al. (2024) · Nature Communications · doi:10.1038/s41467-024-53287-1 · Cited by 48
“1) type 66 .”
Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides
Pike, N. A., Troeye, B. V., Dewandre, A., Petretto, G., Gonze, X., Rignanese, G., & Verstraete, M. J. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.95.201106 · Cited by 48
“Details on the norm-conserving pseudopotentials [47,48], the convergence parameters (plane-wave expansion cutoff energy and Brillouin-zone sampling), and the structural parameters are found in the SM [31].”
BackgroundShort-Range Structure of TeO2 Glass
Garaga, M. N., Werner‐Zwanziger, U., Zwanziger, J. W., DeCeanne, A. V., Hauke, B. M., Bozer, K., & Feller, S. A. (2017) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.7b08978 · Cited by 48
François Bottin, A., Bieder, J., & Bouchet, J. (2020) · Computer Physics Communications · doi:10.1016/j.cpc.2020.107301 · Cited by 47
Verma, K. C., & Kotnala, R. K. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp06930k · Cited by 47
Physical properties of MgO at deep planetary conditions
Musella, R., Mazevet, S., & Guyot, F. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.99.064110 · Cited by 47
Superconductivity in antiperovskites
Hoffmann, N., Cerqueira, T. F. T., Schmidt, J., & Marques, M. A. L. (2022) · npj Computational Materials · doi:10.1038/s41524-022-00817-4 · Cited by 46
Pervasive Cation Vacancies and Antisite Defects in Copper Indium Diselenide (CuInSe2) Nanocrystals
Houck, D. W., Assaf, E. I., Shin, H., Greene, R. M., Pernik, D. R., & Korgel, B. A. (2019) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b00558 · Cited by 44
Implications of the DFT+U method on polaron properties in energy materials
Wang, Z., Brock, C. N., Matt, A., & Bevan, K. H. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.96.125150 · Cited by 42
Soft and transferable pseudopotentials from multi-objective optimization
Shojaei, M. F., Pask, J. E., Medford, A. J., & Suryanarayana, P. (2022) · Computer Physics Communications · doi:10.1016/j.cpc.2022.108594 · Cited by 42
“These include (i) ultra-soft: Garrity-Bennett-Rabe-Vanderbilt (GBRV) [20]; (ii) PAW: VASP [21], Jollet-Torrent-Holzwarth (JTH) [22], Topsakal-Wentzcovitch [23]; (iii) norm-conserving: BHS [8], GTH [12], HGH [24], PARSEC [25], Fritz-Haber-Institute (FHI) [26], Krack [24], Willand et al. [27],…”
Hussain, S., Talib, S. H., Mohamed, S., Zhao, R., Qurashi, A., Li, J., & Lu, Z. (2023) · International Journal of Hydrogen Energy · doi:10.1016/j.ijhydene.2023.11.330 · Cited by 39
Wang, X., Wang, B.-H., Peng, C., Wang, H., Chen, G., Tian, S., Chen, L., & Yin, S. (2025) · ACS Catalysis · doi:10.1021/acscatal.5c02654 · Cited by 40
Effect of bilayer stacking on the atomic and electronic structure of twisted double bilayer graphene
Liang, X., Goodwin, Z. A. H., Vitale, V., Corsetti, F., Mostofi, A. A., & Lischner, J. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.155146 · Cited by 39
Starrett, C. E., Gill, N. M., Sjostrom, T., & Greeff, C. W. (2018) · Computer Physics Communications · doi:10.1016/j.cpc.2018.10.002 · Cited by 37
Karasiev, V. V., Hu, S. X., Zaghoo, M., & Boehly, T. R. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.99.214110 · Cited by 37
Phase transitions and equation of state of zirconium under high pressure
Anzellini, S., François Bottin, A., Bouchet, J., & Dewaele, A. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.184105 · Cited by 37
Rangel, T., Caliste, D., Genovese, L., & Torrent, M. (2016) · Computer Physics Communications · doi:10.1016/j.cpc.2016.06.012 · Cited by 36
“Numerous databases of atomic datasets are available and can be used within the present WVL-PAW implementation [30, 31, 32, 33].”
MethodSelf-citationMirror-symmetry protected non-TRIM surface state in the weak topological insulator Bi2TeI
Rusinov, I. P., Menshchikova, T. V., Isaeva, A. A., Eremeev, S. V., Koroteev, Y. M., Vergniory, M. G., Echenique, P. M., & Chulkov, E. V. (2016) · Scientific Reports · doi:10.1038/srep20734 · Cited by 36
Microhartree precision in density functional theory calculations
Guļāns, A., Kozhevnikov, A., & Draxl, C. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.97.161105 · Cited by 35
Topological features in the ferromagnetic Weyl semimetal CeAlSi: Role of domain walls
Piva, M. M., Souza, J. C., Brousseau-Couture, V., Sorn, S., Pakuszewski, K. R., John, J. K., Adriano, C., Côté, M., Pagliuso, P. G., Paramekanti, A., et al. (2023) · Physical Review Research · doi:10.1103/physrevresearch.5.013068 · Cited by 33
“Density functional theory (DFT) calculations were performed with the local density approximation functional (LDA) and projector-augmented wave (PAW) method as implemented in the Abinit software package [53], using Jollet-Torrent-Holzwarth (JTH) pseudopotentials [54].”
MethodPielnhofer, F., Menshchikova, T. V., Rusinov, I. P., Zeugner, A., Sklyadneva, I. Y., Heid, R., Bohnen, K.-P., Golub, P., Baranov, A. I., Chulkov, E. V., et al. (2017) · Journal of Materials Chemistry C · doi:10.1039/c7tc00390k · Cited by 28
Winiarski, M. J., & Dereń, P. J. (2019) · Optical Materials · doi:10.1016/j.optmat.2019.02.006 · Cited by 30
Descamps, A., Ofori-Okai, B. K., Bistoni, O., Chen, Z., Cunningham, E. F., Fletcher, L. B., Hartley, N. J., Hastings, J. B., Khaghani, D., Mo, M., et al. (2024) · Science Advances · doi:10.1126/sciadv.adh5272 · Cited by 28
“We use the Jollet- Torrent-Holzwarth ( 34 ) atomic dataset for Au within the local density approximation ( 35 ) and a plane-wave ( 24 ). the dashed-dotted line corresponds to the mean Debye temperature measured at positive time delays and was found to be Θ D = 265 ± 18 K . the shaded area…”
MethodThermodynamic stabilization of γ−U−Mo alloys: Effect of Mo content and temperature
Castellano, A., François Bottin, A., Dorado, B., & Bouchet, J. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.184111 · Cited by 28
Domain overlap matrices from plane-wave-based methods of electronic structure calculation
Golub, P., & Baranov, A. I. (2016) · The Journal of Chemical Physics · doi:10.1063/1.4964760 · Cited by 28
Tin (Sn) at high pressure: Review, X-ray diffraction, DFT calculations, and Gibbs energy modeling
Deffrennes, G., Faure, P., François Bottin, A., Joubert, J., & Oudot, B. (2022) · Journal of Alloys and Compounds · doi:10.1016/j.jallcom.2022.165675 · Cited by 27
“Two PAW atomic data are generated using the ATOMPAW code [141,142], considering 14 electrons in the valence, a cutoff radius of 2.”
MethodOrigin of ferroelectricity in magnesium-doped zinc oxide
Huang, J., Hu, Y., & Liu, S. (2022) · Physical review. B./Physical review. B · doi:10.1103/physrevb.106.144106 · Cited by 27
“After a self-consistent electronic structure calculation using QUANTUM ESPRESSO with the same settings detailed above and projector-augmented wave pseudopotentials taken from PseudoDOJO [59], the pCHOP method is used to decompose the band-structure energy into specified interatomic interactions (Zn-O in ZnO and Mg-O i…”
MethodHolzwarth, N. A. W. (2019) · Computer Physics Communications · doi:10.1016/j.cpc.2019.05.009 · Cited by 26
Self-citationRadiation-induced defect formation and phase evolution in zirconium carbide ceramics
Samadov, S. F., Ismayilova, N., Tuyen, L. A., Nasrabadi, M. N., Trung, N. V. M., Tiep, N. V., Самедов, О. А., Mustafayev, I. I., Jabarov, S. H., Donkov, A. A., et al. (2025) · Journal of the European Ceramic Society · doi:10.1016/j.jeurceramsoc.2025.117521 · Cited by 26
Proton transfer in barium zirconate: Lattice reorganization, Landau-Zener curve-crossing approach
Geneste, G. (2018) · Solid State Ionics · doi:10.1016/j.ssi.2018.04.017 · Cited by 26
Electronic structure of REN (RE = Sc, Y, La, and Lu) semiconductors by MBJLDA calculations
Winiarski, M. J., & Kowalska, D. A. (2019) · Materials Research Express · doi:10.1088/2053-1591/ab31c2 · Cited by 26
Melting and metallization of silica in the cores of gas giants, ice giants, and super Earths
Mazevet, S., Tsuchiya, T., Taniuchi, T., Benuzzi-Mounaix, A., & Guyot, F. (2015) · Physical Review B · doi:10.1103/physrevb.92.014105 · Cited by 26
Samadov, S. F., Trung, N. V. M., Donkov, A. A., Sidorin, A. A., Orlov, O. S., Demir, E., Самедов, О. А., Jabarov, S. H., Tiep, N. V., Popov, E. P., et al. (2024) · Journal of Nuclear Materials · doi:10.1016/j.jnucmat.2024.155242 · Cited by 25
Finding critical points and reconstruction of electron densities on grids
Otero‐de‐la‐Roza, A. (2022) · The Journal of Chemical Physics · doi:10.1063/5.0090232 · Cited by 25
Nakano, K., Hongo, K., & Maezono, R. (2016) · Scientific Reports · doi:10.1038/srep29661 · Cited by 25
Spectroscopic investigation of the electronic structure of yttria-stabilized zirconia
Götsch, T., Bertel, E., Menzel, A., Stöger‐Pollach, M., & Penner, S. (2018) · Physical Review Materials · doi:10.1103/physrevmaterials.2.035801 · Cited by 24
Kulichenko, M., Fedik, N. S., Стегленко, Д. В., Minyaev, R. M., Minkin, V. I., & Boldyrev, A. I. (2020) · Chemical Physics · doi:10.1016/j.chemphys.2020.110680 · Cited by 24
Crystal structure of rare earth and group III nitride alloys by ab initio calculations
Winiarski, M., & Kowalska, D. A. (2020) · Scientific Reports · doi:10.1038/s41598-020-73405-5 · Cited by 24
Thermodynamic properties of ε -Fe with thermal electronic excitation effects on vibrational spectra
Zhuang, J., Wang, H., Zhang, Q., & Wentzcovitch, R. M. M. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.103.144102 · Cited by 24
Selmani, Y., & Bahmad, L. (2025) · Journal of Physics and Chemistry of Solids · doi:10.1016/j.jpcs.2025.113089 · Cited by 22
Moree, J. M., & Amadon, B. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.205101 · Cited by 23
Garain, S., He, D., Monluc, H., Dammak, H., & Bai, J. (2025) · Small · doi:10.1002/smll.202504787 · Cited by 22
Nakano, K., Hongo, K., & Maezono, R. (2016) · Institutional Repositories DataBase (IRDB) · Cited by 22
Talib, S. H., Jiang, X., Feng, S., Zhao, M., & Yu, Q. (2024) · Nano Research Energy · doi:10.26599/nre.2024.9120128 · Cited by 22
Manifestation of structural Higgs and Goldstone modes in the hexagonal manganites
Meier, Q. N., Stucky, A., Teyssier, J., Griffin, S. M., van der Marel, D., & Spaldin, N. A. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.014102 · Cited by 22
Positron annihilation spectroscopy study of defects in hydrogen loaded Zr-1Nb alloy
Bordulev, I., Kudiiarov, V. N., Svyatkin, L. A., Syrtanov, M. S., Stepanova, E. N., Čı́žek, J., Vlček, M., Li, K., Laptev, R., & Lider, A. M. (2019) · Journal of Alloys and Compounds · doi:10.1016/j.jallcom.2019.05.186 · Cited by 21
“For interpretations of the experimental spectra of positron annihilation self-consistent calculations of positron lifetime in pure Zr, zirconium with absorbed hydrogen (ZreH), zirconiumevacancy (Zrev) and zirconiumehydrogenevacancy complexes (ZreHev) were performed using the density functional theory [21,22] and the p…”
MethodLinear-scaling density functional theory using the projector augmented wave method
Hine, N. D. M. (2016) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/29/2/024001 · Cited by 23
Bouquiaux, J., Poncé, S., Jia, Y., Miglio, A., Mikami, M., & Gonze, X. (2021) · Advanced Optical Materials · doi:10.1002/adom.202100649 · Cited by 21
Variational projector augmented-wave method
Blanc, X., Eric Cancès, B., & Dupuy, M.-S. (2017) · Comptes Rendus Mathématique · doi:10.1016/j.crma.2017.05.004 · Cited by 20
Exploring the efficiency of ScH2 scandium hydride for hydrogen storage: Insights from DFT approach
Selmani, Y., & Bahmad, L. (2025) · International Journal of Hydrogen Energy · doi:10.1016/j.ijhydene.2025.151067 · Cited by 19
Real-space orthogonal projector-augmented-wave method
Li, W., & Neuhauser, D. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.195118 · Cited by 19
Harvey, J., & Asimow, P. D. (2015) · American Mineralogist · doi:10.2138/am-2015-5159 · Cited by 19
“Available data include the SiO2 activity in silicate melts at 1 atm (Kambayashi and Kato 1983, 1984); the evolution of the consolute point of the miscibility gap in the silica-rich region as a function of P, indirectly measured by Hudon et al. (2004, 2005); and the liquidus surface for…”
BackgroundAb-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate
Jia, Y., Miglio, A., Gonze, X., & Mikami, M. (2018) · Journal of Luminescence · doi:10.1016/j.jlumin.2018.08.039 · Cited by 19
Shastri, S. S., & Pandey, S. K. (2020) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/abcc0f · Cited by 19
Daoust, P., Desjardins, P., Masut, R. A., & Côté, M. (2022) · Physical Review Materials · doi:10.1103/physrevmaterials.6.034405 · Cited by 18
Goh, E. S., Ong, L.-H., Yoon, T. L., & Chew, K. (2016) · Computational Materials Science · doi:10.1016/j.commatsci.2016.01.037 · Cited by 18
Holzwarth, N. A. W., Torrent, M., Charraud, J.-B., & Côté, M. (2022) · Physical review. B./Physical review. B · doi:10.1103/physrevb.105.125144 · Cited by 18
Self-citationLahrouch, F., Siberchicot, B., Fèvre, J., Léost, L., Aupiais, J., Solari, P. L., Auwer, C. D., & Giorgio, C. D. (2019) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.9b02014 · Cited by 17
Tait, E., Ratcliff, L. E., Payne, M. C., Haynes, P. D., & Hine, N. D. M. (2016) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/28/19/195202 · Cited by 16
Relating 139La Quadrupolar Coupling Constants to Polyhedral Distortion in Crystalline Structures
Paterson, A. L., Hanson, M. A., Werner‐Zwanziger, U., & Zwanziger, J. W. (2015) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5b09122 · Cited by 16
Power Factors of p-type Half-Heusler Alloys ScNiBi, YNiBi, and LuNiBi by ab initio Calculations
Winiarski, M. J., & Bilińska, K. (2020) · Acta Physica Polonica A · doi:10.12693/aphyspola.138.533 · Cited by 15
Hussain, S., Talib, S. H., Shahzad, S. R., Muhammad, S., Mohamed, S., Qurashi, A., Wang, H., & Lu, Z. (2023) · Molecular Catalysis · doi:10.1016/j.mcat.2023.113539 · Cited by 15
Metadata
- Authors
- Jollet, F., Torrent, M., & Holzwarth, N.
- Affiliations
- Commissariat à l'Énergie Atomique et aux Énergies Alternatives (FR)
- Wake Forest University (US)
- Venue
- Computer Physics Communications
- Publisher
- Elsevier BV
- Published
- 2014-04
- Volume
- 185
- Issue
- 4
- Pages
- 1246-1254
- ISSN
- 0010-4655 (ISSN-L)
- 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
- 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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