Optimization algorithm for the generation of ONCV pseudopotentials

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

Inhomogeneous Electron Gas

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

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Ido, K., Motoyama, Y., Yoshimi, K., & Misawa, T. (2023) · Journal of the Physical Society of Japan · doi:10.7566/jpsj.92.064702 · Cited by 7

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Fattebert, J., Osei-Kuffuor, D., Draeger, E. W., Ogitsu, T., & Krauss, W. D. (2016) · OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) · doi:10.5555/3014904.3014907 · Cited by 7

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Ochiai, Y., Obi, T., Tsuruoka, Y., & Kizuka, T. (2020) · Nano Letters · doi:10.1021/acs.nanolett.0c00263 · Cited by 6

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Qu, Q., Liu, B., Liang, J., Pan, D., & Sou, I. K. (2018) · arXiv (Cornell University) · doi:10.48550/arxiv.1807.09957 · Cited by 6

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Yuan, M., Wu, M., Wen, Y., Wang, X., Cui, B., Liu, J., Wu, Y., Dong, H., Lu, F., Wang, W., et al. (2025) · APL Electronic Devices · doi:10.1063/5.0252186 · Cited by 5

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Zhadan, A., Montouillout, V., Aufort, J., Mavromatis, V., & Balan, E. (2025) · Chemical Geology · doi:10.1016/j.chemgeo.2025.122842 · Cited by 5

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Wilder, L. M., Aubry, T. J., Gerke, C. S., Carvalho, O. Q., Thurston, J. R., Toney, M. F., Smeaton, M. A., van de Lagemaat, J., & Miller, E. M. (2025) · ACS Applied Energy Materials · doi:10.1021/acsaem.5c01047 · Cited by 5

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Patel, H. S., Dabhi, V. A., & Vora, A. M. (2025) · Materials Advances · doi:10.1039/d5ma00297d · Cited by 5

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Payne, B. T., Juelsholt, M., Pérez‐Osorio, M. A., Melvin, D. L. R., Cuello, G. J., Suard, E., Irving, D., Rees, N. H., Feaviour, M. R., Petrucco, E. A., et al. (2025) · Energy & Environmental Science · doi:10.1039/d5ee01612f · Cited by 5

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Adeyemo, M. A., Kafle, G. P., & Liu, Z. (2025) · APL Computational Physics · doi:10.1063/5.0278340 · Cited by 5

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Liu, Y., Zhang, M., Hu, L., Gao, Z., Deng, T., Fu, C., & Zhu, T. (2025) · npj Quantum Materials · doi:10.1038/s41535-025-00837-5 · Cited by 5

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Sadeghi, M., Yazdanfar, P., & Rashidian, B. (2021) · Optical Materials Express · doi:10.1364/ome.435888 · Cited by 5

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Mitra, S., & Mahapatra, S. (2022) · Journal of Applied Physics · doi:10.1063/5.0106620 · Cited by 5

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Lee, T., & Selloni, A. (2023) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.3c02833 · Cited by 5

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Varrassi, L., Liu, P., & Franchini, C. (2024) · Physical Review Materials · doi:10.1103/physrevmaterials.8.024001 · Cited by 5

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Weinberg, D., Hull, O., Clary, J. M., Sundararaman, R., Vigil‐Fowler, D., & Ben, M. D. (2024) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.4c00807 · Cited by 5

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Li, T., Stolte, N., Tao, R., Sverjensky, D. A., Daniel, I., & Pan, D. (2024) · Journal of the American Chemical Society · doi:10.1021/jacs.4c11680 · Cited by 5

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Faulques, E., Ivanov, V. G., Cordier, S., Kashtiban, R. J., Molard, Y., Duvail, J., Kalashnyk, N., & Sloan, J. (2025) · Journal of the American Chemical Society · doi:10.1021/jacs.4c14883 · Cited by 5

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Zheng, Z., Zheng, F., Wu, Y.-N., Chen, S., & Wang, L. (2025) · Computational Materials Today · doi:10.1016/j.commt.2025.100031 · Cited by 5

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He, Z., Chen, M., & Gao, S. (2025) · Physical review. B./Physical review. B · doi:10.1103/dl4v-fl6d · Cited by 5

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Lucrezi, R., & Heil, C. (2021) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/abda7a · Cited by 5

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Salomone, M., Raffone, F., Fiorentin, M. R., Risplendi, F., & Cicero, G. (2022) · Nanomaterials · doi:10.3390/nano12030515 · Cited by 5

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Yang, Z., & Zhang, H. (2022) · Physical Review Materials · doi:10.1103/physrevmaterials.6.054801 · Cited by 4

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Jollands, M. C., & Balan, E. (2022) · Mineralogical Magazine · doi:10.1180/mgm.2022.63 · Cited by 5

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Ugwu, L. I., Morgan, Y., & Ibrahim, H. (2023) · Industrial & Engineering Chemistry Research · doi:10.1021/acs.iecr.3c02973 · Cited by 5

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Ye, Z., Gygi, F., & Galli, G. (2023) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.3c03122 · Cited by 5

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Song, J., Qin, Y., Shi, D., Chen, X., Li, W., Wang, Y., & Cao, C. (2024) · Physical review. B./Physical review. B · doi:10.1103/physrevb.109.035144 · Cited by 5

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Milivojević, M., Gmitra, M., Kurpas, M., Štich, I., & Fabian, J. (2024) · Physical review. B./Physical review. B · doi:10.1103/physrevb.109.075305 · Cited by 5

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Nguyen, N. L. (2024) · Computational Materials Science · doi:10.1016/j.commatsci.2024.113388 · Cited by 5

Quantum Spin Probe of Single Charge Dynamics

Marcks, J. C., Onizhuk, M., Wang, Y., Zhu, Y., Jin, Y., Soloway, B. S., Fukami, M., Delegan, N., Heremans, F. J., Clerk, A. A., et al. (2024) · Physical Review Letters · doi:10.1103/physrevlett.133.130802 · Cited by 5

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Papadopoulos, R., Masters, B., Kundu, A., Maldonado, N., Filatov, A. S., Liu, Y., Kim, T., Galli, G., & Wuttig, A. (2024) · Angewandte Chemie International Edition · doi:10.1002/anie.202420680 · Cited by 5

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Fu-jia, Z., Xiang, X., Yang, J. G., & Zhao, Z. (2025) · Physical Chemistry Chemical Physics · doi:10.1039/d4cp04460f · Cited by 5

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Li, D., Wang, Z., Jing, P., Shiri, M., Wang, K., Ma, C., Gong, S., Zhao, C., Wang, T., Dong, X., et al. (2025) · Physical review. B./Physical review. B · doi:10.1103/physrevb.111.144511 · Cited by 5

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Vergara, V. M., Joubert, W. D., Berrill, M., Boehm, S., Tharrington, A., Elwasif, W. R., & Maxwell, D. (2017) · Lecture notes in computer science · doi:10.1007/978-3-319-67630-2_20 · Cited by 5

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He, Y., Chen, C., Cheng, N., Xiong, S., & Zhao, J. (2018) · Science China Technological Sciences · doi:10.1007/s11431-018-9355-0 · Cited by 5

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Zhao, J., Cheng, N., & He, Y. (2019) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp03456k · Cited by 5

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Deubner, H. L., Sachs, M., Bandemehr, J., Ivlev, S. I., Karttunen, A. J., Kachel, S. R., Klein, B. P., Ruppenthal, L., Schöniger, M., Krug, C. K., et al. (2019) · Chemistry - A European Journal · doi:10.1002/chem.201903954 · Cited by 5

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Noori, K., Biswas, H., Quek, S. Y., & Rodin, A. S. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.115421 · Cited by 5

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Pyrchla, K., & Bogdanowicz, R. (2020) · Applied Surface Science · doi:10.1016/j.apsusc.2020.147033 · Cited by 5

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Shi, J., Huang, S., Gygi, F., & Whitmer, J. K. (2022) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.2c02732 · Cited by 5

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Qteish, A., Ayasrah, T., Al-Sharif, A., & Al-Qasir, I. I. (2023) · Physica B Condensed Matter · doi:10.1016/j.physb.2023.414816 · Cited by 5

Niobium substitution suppresses the superconducting critical temperature of pressurized MoB2

Lim, J., Sinha, S., Hire, A. C., Kim, J. S., Dee, P. M., Kumar, R. S., Popov, D., Hemley, R. J., Hennig, R. G., Hirschfeld, P. J., et al. (2023) · Physical review. B./Physical review. B · doi:10.1103/physrevb.108.094501 · Cited by 5

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Yu, W., Gao, C.-Z., Jiang, T., Zou, Y., Wang, J. G., Wu, Y., & Wei, B. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5082729 · Cited by 5

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Almohammed, S., Orhan, O. K., Daly, S., O’Regan, D. D., Rodriguez, B. J., Casey, E., & Rice, J. H. (2021) · JACS Au · doi:10.1021/jacsau.1c00323 · Cited by 5

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Liang, H., Chen, Y., Loh, L., Cheng, N. L. Q., Chen, Y., Yang, C., Zhang, Z., Watanabe, K., Taniguchi, T., Quek, S. Y., et al. (2023) · Research Square · doi:10.21203/rs.3.rs-2606377/v1 · Cited by 5

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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

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Nishioka, S., Masuyama, S., & Saito, A. T. (2023) · Cryogenics · doi:10.1016/j.cryogenics.2023.103756 · Cited by 4

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Day, P. N., Pachter, R., Nguyen, K. A., & Hong, G. (2024) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.4c00267 · Cited by 5

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Bi, M., Zhang, C., Wang, J., Zhao, Z., Liu, M., & Wu, F. (2025) · Physica E Low-dimensional Systems and Nanostructures · doi:10.1016/j.physe.2025.116318 · Cited by 4

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Fan, X., Li, J., Shiri, M., Wang, K., Ma, C., Gong, S., Zhao, C., Wang, T., Dong, X., Wang, J., et al. (2025) · Physical Review Applied · doi:10.1103/z6gq-xv4m · Cited by 4

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Direct minimization on the complex Stiefel manifold in Kohn-Sham density functional theory for finite and extended systems

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Ambient-pressure superconductivity above 22 K in hole-doped YB2

Li, X., Zhao, W., Hao, Y., Wang, X., Gao, Z., & Ding, X. (2025) · Journal of Applied Physics · doi:10.1063/5.0256399 · Cited by 4

Path-dependent electronic stopping for self-irradiated silicon

Nuñez-Palacio, R., & Sand, A. E. (2025) · Communications Materials · doi:10.1038/s43246-025-00834-y · Cited by 4

First-principles calculations and theoretical analysis of π plasmon in graphene and graphite: From 2D to 3D

Li, P., & Hui, N. (2025) · Vacuum · doi:10.1016/j.vacuum.2025.114424 · Cited by 4

A Deep Learning Framework for the Electronic Structure of Water: Toward a Universal Model

Liang, X., Liu, R., & Chen, M. (2025) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5c00496 · Cited by 5

Excitonic effects on infrared vibrational and Raman spectroscopy from first principles

Chan, Y., Li, Z., & Louie, S. G. (2025) · Physical review. B./Physical review. B · doi:10.1103/mh4x-7qyr · Cited by 4

Force field preconditioned ab initio structure relaxation method

Liu, L., Chen, Z., Yao, Y., & Wang, L. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.144109 · Cited by 4

The contact properties of bilayer tellurene/borophene van der Waals heterostructures with different Te orientations towards tunneling photodiode applications

Zhao, J., Cheng, N., Xia, F., & He, Y. (2021) · Applied Surface Science · doi:10.1016/j.apsusc.2021.151637 · Cited by 4

Spin gapless semiconductors in antiferromagnetic monolayer HC 4 N 3 BN under strain

Phong, P. N., & Nguyen, H. (2021) · Computational Materials Science · doi:10.1016/j.commatsci.2021.111110 · Cited by 4

From half-metallic to magnetic semiconducting triazine g-C 4 N 3 : computational designs and insight

Phong, P. N., Ngọc, N. T., Lam, P. T., Nguyen, M., & Nguyen, H. (2021) · RSC Advances · doi:10.1039/d1ra05348e · Cited by 4

Tuning the spin caloritronic transport properties of InSe monolayers via transition metal doping

Huang, J., Zhu, Y., Xie, R., Hu, Y., Li, S., Lei, S., & Li, Q. (2022) · New Journal of Chemistry · doi:10.1039/d2nj02635j · Cited by 4

First-principle study on electronic structures and optical properties of Au-Cu intermetallic compounds

Lu, J., Chen, Y., Zhang, Y., & Xu, M. (2022) · Materials Today Communications · doi:10.1016/j.mtcomm.2022.104864 · Cited by 4

Preparing a Ca-Bi-O System by the Precipitation Method and Studying Its Intermediate Structural Properties for Applications in Water Treatment

Cadis, A. I., Rus, F. Ș., Gonçalves, J. N., & Ivanovici, M. (2023) · Inorganics · doi:10.3390/inorganics11020079 · Cited by 4

A Time-Dependent-Density-Functional-Theory Study of Charge Transfer Processes of Li2+ Colliding with Ar in the MeV Region

Zhang, H., Yu, W., Gao, C.-Z., & Qu, Y.-Z. (2023) · Chinese Physics Letters · doi:10.1088/0256-307x/40/4/043101 · Cited by 4

Quantitative Evaluation of the Carrier Separation Performance of Heterojunction Photocatalysts: The Case of g-C3N4/SrTiO3

Bian, F., Wu, X., Yang, Z., Shao, S., Meng, X., & Qin, G. W. (2023) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.3c00427 · Cited by 4

Automated Optimization of Pseudopotentials for Faster and More Accurate Plane Wave Density Functional Theory Calculations in Materials

Brock, C. N. (2019)

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

Generating and grading 34 optimised norm-conserving Vanderbilt pseudopotentials for actinides and super-heavy elements in the PseudoDojo

Tantardini, C., Iliaš, M., Giantomassi, M., Kvashnin, A. G., Pershina, V., & Gonze, X. (2024) · GSI Repository (German Federal Government) · doi:10.15120/gsi-2023-01061

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

Automated Generation of Fractional Nuclear Charge Pseudopotentials Using Bayesian Optimization

Yamashita, Y., & Shiihara, Y. (2026) · Journal of the Society of Materials Science Japan · doi:10.2472/jsms.2025.00095