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Generalized Gradient Approximation Made Simple.

作者信息

Perdew JP, Burke K, Ernzerhof M

出版信息

Phys Rev Lett. 1996 Oct 28;77(18):3865-3868. doi: 10.1103/PhysRevLett.77.3865.

DOI:10.1103/PhysRevLett.77.3865

PMID:10062328

Abstract

摘要

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Generalized Gradient Approximation Made Simple.

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Generalized Gradient Approximation Made Simple.

作者信息

Perdew JP, Burke K, Ernzerhof M

出版信息

Phys Rev Lett. 1996 Oct 28;77(18):3865-3868. doi: 10.1103/PhysRevLett.77.3865.

DOI:10.1103/PhysRevLett.77.3865

PMID:10062328

Abstract

摘要

相似文献

Generalized Gradient Approximation Made Simple.

Phys Rev Lett. 1996 Oct 28;77(18):3865-3868. doi: 10.1103/PhysRevLett.77.3865.

J Comput Chem. 2007 Sep;28(12):2067-74. doi: 10.1002/jcc.20724.

Improved constraint satisfaction in a simple generalized gradient approximation exchange functional.

J Chem Phys. 2012 Apr 14;136(14):144115. doi: 10.1063/1.3701132.

Avoiding singularity problems associated with meta-GGA (generalized gradient approximation) exchange and correlation functionals containing the kinetic energy density.

J Chem Phys. 2007 Dec 7;127(21):214103. doi: 10.1063/1.2800011.

Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation.

J Chem Phys. 2012 Aug 7;137(5):051101. doi: 10.1063/1.4742312.

Current-dependent extension of the Perdew-Burke-Ernzerhof exchange-correlation functional.

J Chem Phys. 2004 Feb 1;120(5):2105-9. doi: 10.1063/1.1634553.

First-principles local density approximation + U and generalized gradient approximation + U study of plutonium oxides.

J Chem Phys. 2008 Feb 28;128(8):084705. doi: 10.1063/1.2833553.

Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound.

J Chem Phys. 2008 May 14;128(18):184109. doi: 10.1063/1.2912068.

A generalized-gradient approximation exchange hole model for dispersion coefficients.

J Chem Phys. 2011 Jan 28;134(4):044117. doi: 10.1063/1.3545985.

Performance of a nonempirical meta-generalized gradient approximation density functional for excitation energies.

J Chem Phys. 2008 Feb 28;128(8):084110. doi: 10.1063/1.2837831.

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Nat Commun. 2025 Sep 8;16(1):8242. doi: 10.1038/s41467-025-63574-0.

Unleashing pyroelectricity enhancement via phase transition-driven defect alignment in KNN-based ferroelectrics.

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Homo-layer flexible BiTe-based films with high thermoelectric performance.

Sci Adv. 2025 Sep 5;11(36):eadz1019. doi: 10.1126/sciadv.adz1019.

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Chem Sci. 2025 Aug 22. doi: 10.1039/d5sc04670j.

Role of induced-strain and interlayer coupling in contact resistance of VS-BGaX (X = S, Se) van der Waals heterostructures.

Nanoscale Adv. 2025 Jul 28. doi: 10.1039/d5na00356c.

Doping-tunable charge ordering in semiconducting single-layer CrSe.

Sci Adv. 2025 Sep 5;11(36):eadx8310. doi: 10.1126/sciadv.adx8310. Epub 2025 Sep 3.

Adsorption and Thermal Stability of Phenylphosphonic Acid on Cerium Oxides.

J Phys Chem C Nanomater Interfaces. 2025 Aug 13;129(34):15265-15281. doi: 10.1021/acs.jpcc.5c04065. eCollection 2025 Aug 28.

pH variations enable guanine crystal formation within iridosomes.

Nat Chem Biol. 2025 Sep 2. doi: 10.1038/s41589-025-02020-0.

Lattice-matched molecular-anchor design for high-performance perovskite quantum dot light-emitting diodes.

Nat Commun. 2025 Sep 2;16(1):8201. doi: 10.1038/s41467-025-63684-9.

Backscattering in topological edge states despite time-reversal symmetry.

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