Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals

Spin-dependent gradient correction for more accurate atomization energies of molecules

(2012) Lucian A. Constantin et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the performance of time-dependent density functional methods

(2012) Sarom S. Leang 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

Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2012) Pan Hao et al.   Journal of Chemical Theory and Computation

Semilocal dynamical correlation with increased localization

(2012) Lucian A. Constantin 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

Optics of Semiconductors from Meta-Generalized-Gradient-Approximation-Based Time-Dependent Density-Functional Theory

(2011) V. U. Nazarov et al.   PHYSICAL REVIEW LETTERS

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

On the self-consistent implementation of general occupied-orbital dependent exchange-correlation functionals with application to the B05 functional

(2009) Alexei V. Arbuznikov et al.   JOURNAL OF CHEMICAL PHYSICS

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

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

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

(2008) Jianmin Tao et al.   JOURNAL OF CHEMICAL PHYSICS

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

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS