eQE 2.0: Subsystem DFT beyond GGA functionals

r2SCAN-3c: A “Swiss army knife” composite electronic-structure method

(2021) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications

(2021) Sebastian Ehlert et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum ESPRESSO toward the exascale

(2020) Paolo Giannozzi et al.   JOURNAL OF CHEMICAL PHYSICS

Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC

(2020) Kai-Hsin Liou et al.   COMPUTER PHYSICS COMMUNICATIONS

Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation

(2020) James W. Furness et al.   Journal of Physical Chemistry Letters

Ab Initio Structure and Dynamics of CO2 at Supercritical Conditions

(2019) Wenhui Mi et al.   Journal of Physical Chemistry Letters

Nonlocal Subsystem Density Functional Theory

(2019) Wenhui Mi et al.   Journal of Physical Chemistry Letters

Large-scale ab initio simulations for periodic system

(2018) Xuecheng Shao et al.   COMPUTER PHYSICS COMMUNICATIONS

Dissecting energy level renormalization and polarizability enhancement of molecules at surfaces with subsystem TDDFT

(2018) Alina Umerbekova et al.   EUROPEAN PHYSICAL JOURNAL B

eQE: An open-source density functional embedding theory code for the condensed phase

(2017) Alessandro Genova et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals

(2017) Szymon Śmiga et al.   JOURNAL OF CHEMICAL PHYSICS

Cooperation and Environment Characterize the Low-Lying Optical Spectrum of Liquid Water

(2017) Sudheer Kumar P. et al.   Journal of Physical Chemistry Letters

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Density functional theory is straying from the path toward the exact functional

(2017) Michael G. Medvedev et al.   SCIENCE

ATLAS: A real-space finite-difference implementation of orbital-free density functional theory

(2016) Wenhui Mi et al.   COMPUTER PHYSICS COMMUNICATIONS

Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

(2016) Alessandro Genova et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package

(2016) James C. Womack et al.   JOURNAL OF CHEMICAL PHYSICS

Combining Linear-Scaling DFT with Subsystem DFT in Born–Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution

(2016) Samuel Andermatt et al.   Journal of Chemical Theory and Computation

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

(2015) Tomasz A. Wesolowski et al.   CHEMICAL REVIEWS

Exploiting the locality of periodic subsystem density-functional theory: efficient sampling of the Brillouin zone

(2015) Alessandro Genova et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions

(2015) Alisa Krishtal et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional

(2015) Nicola Ferri et al.   PHYSICAL REVIEW LETTERS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Periodic subsystem density-functional theory

(2014) Alessandro Genova et al.   JOURNAL OF CHEMICAL PHYSICS

Density-Based Partitioning Methods for Ground-State Molecular Calculations

(2014) Jonathan Nafziger et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory

(2013) Savio Laricchia et al.   Journal of Chemical Theory and Computation

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

Subsystem density-functional theory

(2013) Christoph R. Jacob et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Libxc: A library of exchange and correlation functionals for density functional theory

(2012) Miguel A.L. Marques et al.   COMPUTER PHYSICS COMMUNICATIONS

Issues and challenges in orbital-free density functional calculations

(2012) V.V. Karasiev et al.   COMPUTER PHYSICS COMMUNICATIONS

On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies

(2012) S. Laricchia et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark Assessment of the Accuracy of Several van der Waals Density Functionals

(2012) Oleg A. Vydrov et al.   Journal of Chemical Theory and Computation

Calculation of dispersion energies

(2012) John F Dobson et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

\mathcal{O}(N) methods in electronic structure calculations

(2012) D R Bowler et al.   REPORTS ON PROGRESS IN PHYSICS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Linear Scaling Constrained Density Functional Theory in CONQUEST

(2011) Alex M. P. Sena et al.   Journal of Chemical Theory and Computation

Semiclassical Neutral Atom as a Reference System in Density Functional Theory

(2011) Lucian A. Constantin et al.   PHYSICAL REVIEW LETTERS

Frozen density embedding with hybrid functionals

(2010) S. Laricchia et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Dispersionless Density Functional Theory

(2009) Katarzyna Pernal et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE