Generalized gradient approximation bridging the rapidly and slowly varying density regimes: A PBE-like functional for hybrid interfaces

Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects

(2010) Katrin Tonigold et al.   JOURNAL OF CHEMICAL PHYSICS

Energy-Level Alignment at Organic/Metal and Organic/Organic Interfaces

(2009) Slawomir Braun et al.   ADVANCED MATERIALS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Regularized Gradient Expansion for Atoms, Molecules, and Solids

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

Gradient-dependent density functionals of the Perdew-Burke-Ernzerhof type for atoms, molecules, and solids

(2009) Luana S. Pedroza et al.   PHYSICAL REVIEW B

Position-dependent exact-exchange energy for slabs and semi-infinite jellium

(2009) C. M. Horowitz et al.   PHYSICAL REVIEW B

Exchange-correlation hole of a generalized gradient approximation for solids and surfaces

(2009) Lucian A. Constantin et al.   PHYSICAL REVIEW B

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

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

Reply to “Comment on ‘More accurate generalized gradient approximation for solids’”

(2008) Zhigang Wu et al.   PHYSICAL REVIEW B

High-Level Correlated Approach to the Jellium Surface Energy, without Uniform-Gas Input

(2008) Lucian A. Constantin et al.   PHYSICAL REVIEW LETTERS

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

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