Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence

(2013) Jianwei Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Ice phases under ambient and high pressure: Insights from density functional theory

(2013) Yuan Fang et al.   PHYSICAL REVIEW B

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides

(2012) Xiao-Dong Wen et al.   CHEMICAL REVIEWS

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

(2012) Jianwei Sun et al.   JOURNAL OF CHEMICAL PHYSICS

A meta-GGA Made Free of the Order of Limits Anomaly

(2012) Adrienn Ruzsinszky et al.   Journal of Chemical Theory and Computation

Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional

(2012) M J Lucero et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Optical and electronic properties of Si3N4andα-SiO2

(2012) G. Kresse et al.   PHYSICAL REVIEW B

Structural phase transitions in Si and SiO2crystals via the random phase approximation

(2012) Bing Xiao et al.   PHYSICAL REVIEW B

Lattice constants from semilocal density functionals with zero-point phonon correction

(2012) Pan Hao et al.   PHYSICAL REVIEW B

Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data

(2011) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Improved hybrid functional for solids: The HSEsol functional

(2011) Laurids Schimka et al.   JOURNAL OF CHEMICAL PHYSICS

Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional

(2011) Jianwei Sun et al.   PHYSICAL REVIEW B

Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

(2011) Jianwei Sun et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

First-principles calculations of pure elements: Equations of state and elastic stiffness constants

(2010) S.L. Shang et al.   COMPUTATIONAL MATERIALS SCIENCE

Accurate surface and adsorption energies from many-body perturbation theory

(2010) L. Schimka et al.   NATURE MATERIALS

Accurate treatment of solids with the HSE screened hybrid

(2010) Thomas M. Henderson et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Phase transformation in Si from semiconducting diamond to metallicβ-Snphase in QMC and DFT under hydrostatic and anisotropic stress

(2010) R. G. Hennig et al.   PHYSICAL REVIEW B

Diamond toβ-tin phase transition in Si within diffusion quantum Monte Carlo

(2010) Ryo Maezono et al.   PHYSICAL REVIEW B

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids

(2010) Judith Harl et al.   PHYSICAL REVIEW B

Quantum Monte Carlo computations of phase stability, equations of state, and elasticity of high-pressure silica

(2010) K. P. Driver et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Density Functional Theory of Electronic Structure: A Short Course for Mineralogists and Geophysicists

(2010) J. P. Perdew et al.   Reviews in Mineralogy & Geochemistry

The RPA Atomization Energy Puzzle

(2009) Adrienn Ruzsinszky et al.   Journal of Chemical Theory and Computation

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

Calculations of ZnO properties using the Heyd-Scuseria-Ernzerhof screened hybrid density functional

(2009) Jan Wróbel et al.   PHYSICAL REVIEW B

Implementing and testing the AM05 spin density functional

(2009) Ann E. Mattsson et al.   PHYSICAL REVIEW B

Assessing the performance of recent density functionals for bulk solids

(2009) Gábor I. Csonka et al.   PHYSICAL REVIEW B

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

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

(2008) Yan Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Phase transition and elastic constants of zirconium from first-principles calculations

(2008) Yan-Jun Hao et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Zero-temperature generalized phase diagram of the4dtransition metals under pressure

(2008) C. Cazorla et al.   PHYSICAL REVIEW B

Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

(2008) Judith Harl et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS