Regularized SCAN functional

Performance of the strongly constrained and appropriately normed density functional for solid-state materials

(2018) Eric B. Isaacs et al.   PHYSICAL REVIEW MATERIALS

Evaluating transition metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications

(2018) Gopalakrishnan Sai Gautam et al.   PHYSICAL REVIEW MATERIALS

Melting Si: Beyond Density Functional Theory

(2018) Florian Dorner et al.   PHYSICAL REVIEW LETTERS

Silicon Liquid Structure and Crystal Nucleation from Ab Initio Deep Metadynamics

(2018) Luigi Bonati et al.   PHYSICAL REVIEW LETTERS

Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism

(2018) Yuhao Fu et al.   PHYSICAL REVIEW LETTERS

Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems

(2017) Yi Yao et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio theory and modeling of water

(2017) Mohan Chen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Understanding band gaps of solids in generalized Kohn–Sham theory

(2017) John P. Perdew et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Py SCF: the Python-based simulations of chemistry framework

(2017) Qiming Sun et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

(2016) Jianwei Sun et al.   Nature Chemistry

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals

(2014) Patanachai Janthon et al.   Journal of Chemical Theory and Computation

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

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

(2012) Pan Hao et al.   PHYSICAL REVIEW B

Accurate all-electron correlation energies for the closed-shell atoms from Ar to Rn and their relationship to the corresponding MP2 correlation energies

(2011) Shane P. McCarthy et al.   JOURNAL OF CHEMICAL PHYSICS

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