Related references
Note: Only part of the references are listed.r2SCAN-3c: A Swiss army knife composite electronic-structure method
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
Sebastian Ehlert et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Nonlocal Subsystem Density Functional Theory
Wenhui Mi et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Quantum ESPRESSO toward the exascale
Paolo Giannozzi et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC
Kai-Hsin Liou et al.
COMPUTER PHYSICS COMMUNICATIONS (2020)
Accurate and Numerically Efficient r(2)SCAN Meta-Generalized Gradient Approximation
James W. Furness et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Meta-GGA performance in solids at almost GGA cost
Daniel Mejia-Rodriguez et al.
PHYSICAL REVIEW B (2020)
Ab Initio Structure and Dynamics of CO2 at Supercritical Conditions
Wenhui Mi et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Large-scale ab initio simulations for periodic system
Xuecheng Shao et al.
COMPUTER PHYSICS COMMUNICATIONS (2018)
Dissecting energy level renormalization and polarizability enhancement of molecules at surfaces with subsystem TDDFT
Anna Umerbekova et al.
EUROPEAN PHYSICAL JOURNAL B (2018)
Deorbitalized meta-GGA exchange-correlation functionals in solids
Daniel Mejia-Rodriguez et al.
PHYSICAL REVIEW B (2018)
Recent developments in LIBXC - A comprehensive library of functionals for density functional theory
Susi Lehtola et al.
SOFTWAREX (2018)
eQE: An open-source density functional embedding theory code for the condensed phase
Alessandro Genova et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2017)
Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals
Szymon Smiga et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Cooperation and Environment Characterize the Low-Lying Optical Spectrum of Liquid Water
Sudheer P. Kumar et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Advanced capabilities for materials modelling with QUANTUM ESPRESSO
P. Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2017)
Density functional theory is straying from the path toward the exact functional
Michael G. Medvedev et al.
SCIENCE (2017)
Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals
Daniel Mejia-Rodriguez et al.
PHYSICAL REVIEW A (2017)
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
Jan Hermann et al.
CHEMICAL REVIEWS (2017)
ATLAS: A real-space finite-difference implementation of orbital-free density functional theory
Wenhui Mi et al.
COMPUTER PHYSICS COMMUNICATIONS (2016)
Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical
Alessandro Genova et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package
James C. Womack et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution
Samuel Andermatt et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
Tomasz A. Wesolowski et al.
CHEMICAL REVIEWS (2015)
Exploiting the locality of periodic subsystem density-functional theory: efficient sampling of the Brillouin zone
Alessandro Genova et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2015)
Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions
Alisa Krishtal et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2015)
Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional
Nicola Ferri et al.
PHYSICAL REVIEW LETTERS (2015)
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
Periodic subsystem density-functional theory
Alessandro Genova et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory
Savio Laricchia et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Density-Based Partitioning Methods for Ground-State Molecular Calculations
Jonathan Nafziger et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Subsystem density-functional theory
Christoph R. Jacob et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Nonlocal van der Waals density functional made simple and efficient
Riccardo Sabatini et al.
PHYSICAL REVIEW B (2013)
Challenges for Density Functional Theory
Aron J. Cohen et al.
CHEMICAL REVIEWS (2012)
LIBXC: A library of exchange and correlation functionals for density functional theory
Miguel A. L. Marques et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
Issues and challenges in orbital-free density functional calculations
V. V. Karasiev et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies
S. Laricchia et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
Jiri Klimes et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Benchmark Assessment of the Accuracy of Several van der Waals Density Functionals
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Calculation of dispersion energies
John F. Dobson et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2012)
O(N) methods in electronic structure calculations
D. R. Bowler et al.
REPORTS ON PROGRESS IN PHYSICS (2012)
Linear Scaling Constrained Density Functional Theory in CONQUEST
Alex M. P. Sena et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Semiclassical Neutral Atom as a Reference System in Density Functional Theory
Lucian A. Constantin et al.
PHYSICAL REVIEW LETTERS (2011)
Frozen density embedding with hybrid functionals
S. Laricchia et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Nonlocal van der Waals density functional: The simpler the better
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
Lucie Grafova et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Nonlocal van der Waals Density Functional Made Simple
Oleg A. Vydrov et al.
PHYSICAL REVIEW LETTERS (2009)
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
Guillermo Roman-Perez et al.
PHYSICAL REVIEW LETTERS (2009)
Dispersionless Density Functional Theory
Katarzyna Pernal et al.
PHYSICAL REVIEW LETTERS (2009)
Insights into current limitations of density functional theory
Aron J. Cohen et al.
SCIENCE (2008)
Orbital-free density functional theory:: Kinetic potentials and ab initio local pseudopotentials
Jeng-Da Chai et al.
PHYSICAL REVIEW B (2007)
Orbital- and state-dependent functionals in density-functional theory -: art. no. 062203
A Görling
JOURNAL OF CHEMICAL PHYSICS (2005)
Van der Waals density functional theory with applications
DC Langreth et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density
AV Arbuznikov et al.
CHEMICAL PHYSICS LETTERS (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Dispersion energy from density-functional theory description of monomers
AJ Misquitta et al.
PHYSICAL REVIEW LETTERS (2003)
Direct method for optimized effective potentials in density-functional theory
WT Yang et al.
PHYSICAL REVIEW LETTERS (2002)
Share Paper
