4.7 Article

What is the optimal mGGA exchange functional for solids?

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

WIEN2k: An APW+lo program for calculating the properties of solids

Peter Blaha et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning

Pedro Borlido et al.

NPJ COMPUTATIONAL MATERIALS (2020)

Article Chemistry, Physical

Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids

Pedro Borlido et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Chemistry, Physical

On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy

Fabien Tran et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Physics, Multidisciplinary

Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation

Thilo Aschebrock et al.

PHYSICAL REVIEW RESEARCH (2019)

Article Multidisciplinary Sciences

Understanding band gaps of solids in generalized Kohn-Sham theory

John P. Perdew et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)

Article Materials Science, Multidisciplinary

More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme

Zeng-hui Yang et al.

PHYSICAL REVIEW B (2016)

Article Materials Science, Multidisciplinary

Semiclassical atom theory applied to solid-state physics

Lucian A. Constantin et al.

PHYSICAL REVIEW B (2016)

Article Physics, Multidisciplinary

Strongly Constrained and Appropriately Normed Semilocal Density Functional

Jianwei Sun et al.

PHYSICAL REVIEW LETTERS (2015)

Article Chemistry, Physical

mBEEF: An accurate semi-local Bayesian error estimation density functional

Jess Wellendorff et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Density functional theory and the band gap problem

John P. Perdew

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)