Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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Popular modern generalized gradient approximations are biased toward the description of free-atom energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce a revised Perdew-Burke-Ernzerhof generalized gradient approximation that improves equilibrium properties of densely packed solids and their surfaces.
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The majority of excited-state calculations are based on many-body perturbation theory (e.g., G0W0, self-consistent GW, BSE, DMFT) and are performed on top of a DFT calculation, which provides the starting point.
“The majority of excited-states calculations are based on many-body perturbation theory (MBPT), e.g. G 0 W 0 and self-consistent GW [31-33], the Bethe-Salpeter equation (BSE) [34], or dynamical mean field theory (DMFT) [35], and are performed on-top of a DFT calculation, which provides the starting point for both self-consistent and one-shot approaches.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [34]
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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 · see citing works
Self-citationSelf-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 · see citing works
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,837 · see citing works
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
Perdew, J. P., Burke, K., & Ernzerhof, M. (1997) · Physical Review Letters · doi:10.1103/physrevlett.78.1396 · Cited by 14,641 · see citing works
Self-citationHammer, B., Hansen, L. B., & Nørskov, J. K. (1999) · Physical Review B · doi:10.1103/physrevb.59.7413 · Cited by 8,270 · see citing works
Tao, J., Perdew, J. P., Staroverov, V. N., & Scuseria, G. E. (2003) · Physical Review Letters · doi:10.1103/physrevlett.91.146401 · Cited by 7,107 · see citing works
Self-citationGeneralized gradient approximation for the exchange-correlation hole of a many-electron system
Perdew, J. P., Burke, K., & Wang, Y. (1996) · Physical review. B, Condensed matter · doi:10.1103/physrevb.54.16533 · Cited by 6,873 · see citing works
Self-citationComment on “Generalized Gradient Approximation Made Simple”
Zhang, Y., & Yang, W. (1998) · Physical Review Letters · doi:10.1103/physrevlett.80.890 · Cited by 2,937 · see citing works
More accurate generalized gradient approximation for solids
Wu, Z., & Cohen, R. E. (2006) · Physical Review B · doi:10.1103/physrevb.73.235116 · Cited by 2,387 · see citing works
Perdew, Burke, and Ernzerhof Reply:
Perdew, J. P., Burke, K., & Ernzerhof, M. (1998) · Physical Review Letters · doi:10.1103/physrevlett.80.891 · Cited by 1,690 · see citing works
Self-citationBeyond the local-density approximation in calculations of ground-state electronic properties
Langreth, D. C., & Mehl, M. J. (1983) · Physical review. B, Condensed matter · doi:10.1103/physrevb.28.1809 · Cited by 1,213 · see citing works
Functional designed to include surface effects in self-consistent density functional theory
Armiento, R., & Mattsson, A. E. (2005) · Physical Review B · doi:10.1103/physrevb.72.085108 · Cited by 613 · see citing works
Correlation Energy of an Electron Gas with a Slowly Varying High Density
Ma, S.-K., & Brueckner, K. A. (1968) · Physical Review · doi:10.1103/physrev.165.18 · Cited by 424 · see citing works
Tests of a ladder of density functionals for bulk solids and surfaces
Staroverov, V. N., Scuseria, G. E., Tao, J., & Perdew, J. P. (2004) · Physical Review B · doi:10.1103/physrevb.69.075102 · Cited by 411 · see citing works
Self-citationTran, F., Laskowski, R., Blaha, P., et al. (2007) · Physical Review B · doi:10.1103/physrevb.75.115131 · Cited by 375 · see citing works
Small Representative Benchmarks for Thermochemical Calculations
Lynch, B. J., & Truhlar, D. G. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp035287b · Cited by 326 · see citing works
Static Response and Local Field Factor of the Electron Gas
Moroni, S., Ceperley, D. M., & Senatore, G. (1995) · Physical Review Letters · doi:10.1103/physrevlett.75.689 · Cited by 290 · see citing works
Perdew, J. P., Burke, K., & Wang, Y. (1998) · Physical review. B, Condensed matter · doi:10.1103/physrevb.57.14999 · Cited by 213 · see citing works
Self-citationYan, Z., Perdew, J. P., & Kurth, S. (2000) · Physical review. B, Condensed matter · doi:10.1103/physrevb.61.16430 · Cited by 153 · see citing works
Self-citationTheoretical x-ray absorption Debye-Waller factors
Vila, F. D., Rehr, J. J., Rossner, H., et al. (2007) · Physical Review B · doi:10.1103/physrevb.76.014301 · Cited by 148 · see citing works
Basic Density-Functional Theory an Overview
von Barth, U. (2004) · Physica Scripta · doi:10.1238/physica.topical.109a00009 · Cited by 134 · see citing works
Kohn-Sham exchange potential exact to first order in ρ(K→)/ ρ0
Antoniewicz, P. R., & Kleinman, L. (1985) · Physical review. B, Condensed matter · doi:10.1103/physrevb.31.6779 · Cited by 131 · see citing works
Relevance of the Slowly Varying Electron Gas to Atoms, Molecules, and Solids
Perdew, J. P., Constantin, L. A., Sagvolden, E., et al. (2006) · Physical Review Letters · doi:10.1103/physrevlett.97.223002 · Cited by 109 · see citing works
Self-citationExchange energy in the local Airy gas approximation
Vitos, L., Johansson, B., Kollár, J., et al. (2000) · Physical review. B, Condensed matter · doi:10.1103/physrevb.62.10046 · Cited by 108 · see citing works
Constantin, L. A., Perdew, J. P., & Tao, J. (2006) · Physical Review B · doi:10.1103/physrevb.73.205104 · Cited by 78 · see citing works
Self-citationHigh-Level Correlated Approach to the Jellium Surface Energy, without Uniform-Gas Input
Constantin, L. A., Pitarke, J. M., Dobson, J. F., et al. (2008) · Physical Review Letters · doi:10.1103/physrevlett.100.036401 · Cited by 76 · see citing works
Self-citationEnergies of organic molecules and atoms in density functional theory
Csonka, G. I., Ruzsinszky, A., Tao, J., et al. (2004) · International Journal of Quantum Chemistry · doi:10.1002/qua.20305 · Cited by 68 · see citing works
Self-citationSmall Representative Benchmarks for Thermochemical Calculations
Lynch, B. J., & Truhlar, D. G. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp0379190 · Cited by 56 · see citing works
Pitarke, J. M., & Perdew, J. P. (2003) · Physical review. B, Condensed matter · doi:10.1103/physrevb.67.045101 · Cited by 43 · see citing works
Self-citationQuantum Monte Carlo calculations of the surface energy of an electron gas
Wood, B., Hine, N. D. M., Foulkes, W. M. C., et al. (2007) · Physical Review B · doi:10.1103/physrevb.76.035403 · Cited by 41 · see citing works
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Research works printed but not linked: 1
- [2]A Primer in Density Functional Theory , ed. C. Fiolhais, F. Nogueira, and M. Marques (Springer-Verlag, NY, 2003).
Cited by
Sorted by citations
Van der Waals density functionals applied to solids
Klimeš, J., Bowler, D. R., & Michaelides, A. (2011) · Physical Review B · doi:10.1103/physrevb.83.195131 · Cited by 4,624 · see citing works
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307 · see citing works
First-principles Phonon Calculations with Phonopy and Phono3py
Togo, A. (2023) · Journal of the Physical Society of Japan · doi:10.7566/jpsj.92.012001 · Cited by 1,865 · see citing works
Precision 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 · see citing works
Tadano, T., & Tsuneyuki, S. (2015) · Physical Review B · doi:10.1103/physrevb.92.054301 · Cited by 640 · see citing works
Metastable ferroelectricity in optically strained SrTiO <sub>3</sub>
Nova, T. F., Disa, A. S., Fechner, M., & Cavalleri, A. (2019) · Science · doi:10.1126/science.aaw4911 · Cited by 423 · see citing works
Terahertz-driven phonon upconversion in SrTiO3
Kozina, M., Fechner, M., Marsik, P., van Driel, T., Glownia, J. M., Bernhard, C., Radovic, M., Zhu, D., Bonetti, S., Staub, U., et al. (2019) · Nature Physics · doi:10.1038/s41567-018-0408-1 · Cited by 191 · see citing works
Saidi, W. A., Shadid, W., & Castelli, I. E. (2020) · npj Computational Materials · doi:10.1038/s41524-020-0307-8 · Cited by 164 · see citing works
Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity
Xia, Y. (2018) · Applied Physics Letters · doi:10.1063/1.5040887 · Cited by 155 · see citing works
Zhou, J.-J., Hellman, O., & Bernardi, M. (2018) · Physical Review Letters · doi:10.1103/physrevlett.121.226603 · Cited by 160 · see citing works
Chen, Y., Soler, L., Cazorla, C., Oliveras, J., Bastús, N. G., Puntes, V. F., & Llorca, J. (2023) · Nature Communications · doi:10.1038/s41467-023-41976-2 · Cited by 157 · see citing works
Tesch, R., & Kowalski, P. M. (2022) · Physical Review B · doi:10.1103/physrevb.105.195153 · Cited by 158 · see citing works
Oba, Y., Tadano, T., Akashi, R., & Tsuneyuki, S. (2019) · Physical Review Materials · doi:10.1103/physrevmaterials.3.033601 · Cited by 126 · see citing works
Magnetic Control of Soft Chiral Phonons in PbTe
Baydin, A., Hernandez, F. G. G., Rodriguez-Vega, M., Okazaki, A. K., Tay, F., Noe, G. T., Katayama, I., Takeda, J., Nojiri, H., Rappl, P. H. O., et al. (2022) · Physical Review Letters · doi:10.1103/physrevlett.128.075901 · Cited by 68 · see citing works
Dragoni, D., Ceresoli, D., & Marzari, N. (2015) · Physical Review B · doi:10.1103/physrevb.91.104105 · Cited by 48 · see citing works
Schauble, E. A., & Young, E. D. (2021) · Reviews in Mineralogy and Geochemistry · doi:10.2138/rmg.2021.86.04 · Cited by 48 · see citing works
Critical Role of Dynamic Flexibility in Ge‐Containing Zeolites: Impact on Diffusion
Gutiérrez‐Sevillano, J. J., Calero, S., Hamad, S., Grau‐Crespo, R., Rey, F., Valencia, S., Palomino, M., Balestra, S. R. G., & Ruiz‐Salvador, A. R. (2016) · Chemistry – A European Journal · doi:10.1002/chem.201600983 · Cited by 25 · see citing works
Liu, X., Ding, H., Shen, C., Xu, D., Yan, R., Xie, W., Widenmeyer, M., Ionescu, E., Zhang, H., & Weidenkaff, A. (2023) · Carbon · doi:10.1016/j.carbon.2023.118273 · Cited by 11 · see citing works
- Authors
- Perdew, J. P., Ruzsinszky, A., Csonka, G. I., Vydrov, O. A., Scuseria, G. E., Constantin, L. A., Zhou, X., & Burke, K.
- Affiliations
- Tulane University (US)
- Budapest University of Technology and Economics (HU)
- Rice University (US)
- Donostia International Physics Center (ES)
- University of California, Irvine (US)
- ORCID
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2008-04-04
- Volume
- 100
- Issue
- 13
- Pages
- 136406-136406
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2016168218
- Cited by
- 11,970
- References
- 30
- Citations by year
- 2026: 1043 · 2025: 1330 · 2024: 1316 · 2023: 1116 · 2022: 1014 · 2021: 1033 · 2020: 947 · 2019: 855 · 2018: 737 · 2017: 599 · 2016: 541 · 2015: 399 · 2014: 324 · 2013: 252 · 2012: 179
- FWCI
- 52.76
- Type
- journal article
- Language
- en
- Open access
- green
- arxiv.org
- Locations
- Physical Review Letters (publishedVersion)
- PubMed (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- arXiv (Cornell University)
- 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 › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Surface and Thin Film Phenomena
- Keywords
- exchange-correlation functionals, generalized gradient approximation, exchange energy, surfaces, electron density gradient
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