Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs

(2015) Jan Gerit Brandenburg et al.   JOURNAL OF CHEMICAL PHYSICS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Semilocal density functional obeying a strongly tightened bound for exchange

(2015) Jianwei Sun et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Gedanken densities and exact constraints in density functional theory

(2014) John P. Perdew et al.   JOURNAL OF CHEMICAL PHYSICS

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

(2014) Robert A. DiStasio et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Self-interaction correction with unitary invariance in density functional theory

(2014) Mark R. Pederson et al.   JOURNAL OF CHEMICAL PHYSICS

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

(2013) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

A new meta-GGA exchange functional based on an improved constraint-based GGA

(2012) Jorge M. del Campo et al.   CHEMICAL PHYSICS LETTERS

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

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

Communication: Determination of the bond dissociation energy (D0) of the water dimer, (H2O)2, by velocity map imaging

(2011) Blithe E. Rocher-Casterline et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures

(2011) Biswajit Santra et al.   PHYSICAL REVIEW LETTERS

Hybrid functional study of proper and improper multiferroics

(2010) A. Stroppa et al.   PHYSICAL CHEMISTRY CHEMICAL 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

Correlation energy of the uniform electron gas from an interpolation between high- and low-density limits

(2010) Jianwei Sun et al.   PHYSICAL REVIEW B

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

(2009) Alex Shank et al.   JOURNAL OF CHEMICAL PHYSICS

Treatment of Layered Structures Using a Semilocal meta-GGA Density Functional

(2009) Georg K. H. Madsen et al.   Journal of Physical Chemistry Letters

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

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

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides

(2008) D. I. Bilc 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