4.8 Article

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

Related references

Note: Only part of the references are listed.
Article Materials Science, Multidisciplinary

Energetics of MnO2 polymorphs in density functional theory

Daniil A. Kitchaev et al.

PHYSICAL REVIEW B (2016)

Article Chemistry, Physical

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

Jan Gerit Brandenburg et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Physics, Multidisciplinary

Strongly Constrained and Appropriately Normed Semilocal Density Functional

Jianwei Sun et al.

PHYSICAL REVIEW LETTERS (2015)

Article Multidisciplinary Sciences

Semilocal density functional obeying a strongly tightened bound for exchange

Jianwei Sun et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)

Article Chemistry, Physical

Gedanken densities and exact constraints in density functional theory

John P. Perdew et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

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

Mark R. Pederson et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Physics, Multidisciplinary

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

Jianwei Sun et al.

PHYSICAL REVIEW LETTERS (2013)

Article Chemistry, Physical

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

Jorge M. del Campo et al.

CHEMICAL PHYSICS LETTERS (2012)

Article Chemistry, Physical

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

Jianwei Sun et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

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

Blithe E. Rocher-Casterline et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Physics, Multidisciplinary

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

Biswajit Santra et al.

PHYSICAL REVIEW LETTERS (2011)

Article Chemistry, Physical

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

Georg K. H. Madsen et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)

Article Chemistry, Physical

Hybrid functional study of proper and improper multiferroics

A. Stroppa et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Article Materials Science, Multidisciplinary

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

Jianwei Sun et al.

PHYSICAL REVIEW B (2010)

Review Computer Science, Interdisciplinary Applications

Ab initio molecular simulations with numeric atom-centered orbitals

Volker Blum et al.

COMPUTER PHYSICS COMMUNICATIONS (2009)

Article Physics, Multidisciplinary

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

John P. Perdew et al.

PHYSICAL REVIEW LETTERS (2009)

Article Physics, Multidisciplinary

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

Alexandre Tkatchenko et al.

PHYSICAL REVIEW LETTERS (2009)

Article Physics, Multidisciplinary

Restoring the density-gradient expansion for exchange in solids and surfaces

John P. Perdew et al.

PHYSICAL REVIEW LETTERS (2008)

Article Materials Science, Multidisciplinary

More accurate generalized gradient approximation for solids

Zhigang Wu et al.

PHYSICAL REVIEW B (2006)

Article Materials Science, Multidisciplinary

First-principles study of spontaneous polarization in multiferroic BiFeO3

JB Neaton et al.

PHYSICAL REVIEW B (2005)

Article Chemistry, Physical

Bonding properties of the water dimer: A comparative study of density functional theories

X Xu et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

Hybrid functionals based on a screened Coulomb potential

J Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2003)