Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations
出版年份 2014 全文链接
标题
Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations
作者
关键词
-
出版物
PHYSICAL REVIEW B
Volume 89, Issue 6, Pages -
出版商
American Physical Society (APS)
发表日期
2014-02-22
DOI
10.1103/physrevb.89.064305
参考文献
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。- Ab initiophonon dispersions of transition and noble metals: effects of the exchange and correlation functional
- (2013) Andrea Dal Corso JOURNAL OF PHYSICS-CONDENSED MATTER
- Equation of state for solids considering cohesive energy and anharmonic effect and its application to MgO
- (2012) Da Zhang et al. Chinese Physics B
- Libxc: A library of exchange and correlation functionals for density functional theory
- (2012) Miguel A.L. Marques et al. COMPUTER PHYSICS COMMUNICATIONS
- From the computer to the laboratory: materials discovery and design using first-principles calculations
- (2012) Geoffroy Hautier et al. JOURNAL OF MATERIALS SCIENCE
- Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability
- (2012) Geoffroy Hautier et al. PHYSICAL REVIEW B
- Construction of an optimal GGA functional for molecules and solids
- (2011) Philipp Haas et al. PHYSICAL REVIEW B
- Treatment of first-principles data for predictive quasiharmonic thermodynamics of solids: The case of MgO
- (2011) A. Otero-de-la-Roza et al. PHYSICAL REVIEW B
- Heat capacity, entropy and phase equilibria of stishovite
- (2011) Wenjun Yong et al. PHYSICS AND CHEMISTRY OF MINERALS
- ABINIT: First-principles approach to material and nanosystem properties
- (2009) X. Gonze et al. COMPUTER PHYSICS COMMUNICATIONS
- Lattice dynamics of stishovite from powder inelastic X-ray scattering
- (2009) A. Bosak et al. GEOPHYSICAL RESEARCH LETTERS
- Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors
- (2009) Kerstin Hummer et al. PHYSICAL REVIEW B
- Calculation of the lattice constant of solids with semilocal functionals
- (2009) Philipp Haas et al. PHYSICAL REVIEW B
- Infrared properties of ferropericlaseMg1−xFexO: Experiment and theory
- (2008) Tao Sun et al. PHYSICAL REVIEW B
- Semiconductor thermochemistry in density functional calculations
- (2008) Stephan Lany PHYSICAL REVIEW B
- Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
- (2008) John P. Perdew et al. PHYSICAL REVIEW LETTERS
- Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine
- (2007) Micael J.T. Oliveira et al. COMPUTER PHYSICS COMMUNICATIONS
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started