DFTpy : An efficient and object‐oriented platform for orbital‐free DFT simulations

Large-scale ab initio simulations for periodic system

(2018) Xuecheng Shao et al.   COMPUTER PHYSICS COMMUNICATIONS

Nonlocal kinetic energy functionals by functional integration

(2018) Wenhui Mi et al.   JOURNAL OF CHEMICAL PHYSICS

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

(2018) Daniel G. A. Smith et al.   Journal of Chemical Theory and Computation

Orbital-free density functional theory for materials research

(2018) William C. Witt et al.   JOURNAL OF MATERIALS RESEARCH

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

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

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Exact Single-Electron Approach to the Dynamics of Molecules in Strong Laser Fields

(2017) Axel Schild et al.   PHYSICAL REVIEW LETTERS

Py SCF: the Python-based simulations of chemistry framework

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

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

(2016) Wenhui Mi et al.   COMPUTER PHYSICS COMMUNICATIONS

O ( N log N ) scaling method to evaluate the ion–electron potential of crystalline solids

(2016) Xuecheng Shao et al.   JOURNAL OF CHEMICAL PHYSICS

First-principle optimal local pseudopotentials construction via optimized effective potential method

(2016) Wenhui Mi et al.   JOURNAL OF CHEMICAL PHYSICS

Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms

(2016) Mohan Chen et al.   Journal of Chemical Theory and Computation

Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations

(2015) Mohan Chen et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso

(2014) Valentin V. Karasiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Orbital-free density functional theory implementation with the projector augmented-wave method

(2014) Jouko Lehtomäki et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-Free Density-Functional Theory Simulations of the Dynamic Structure Factor of Warm Dense Aluminum

(2013) T. G. White et al.   PHYSICAL REVIEW LETTERS

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Can orbital-free density functional theory simulate molecules?

(2012) Junchao Xia et al.   JOURNAL OF CHEMICAL PHYSICS

Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials

(2012) Junchao Xia et al.   PHYSICAL REVIEW B

PyADF - A scripting framework for multiscale quantum chemistry

(2011) Christoph R. Jacob et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Nonlocal orbital-free kinetic energy density functional for semiconductors

(2010) Chen Huang et al.   PHYSICAL REVIEW B

Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function

(2010) Ali Abedi et al.   PHYSICAL REVIEW LETTERS

Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics

(2009) Linda Hung et al.   CHEMICAL PHYSICS LETTERS

Introducing PROFESS: A new program for orbital-free density functional theory calculations

(2008) Gregory S. Ho et al.   COMPUTER PHYSICS COMMUNICATIONS

Transferable local pseudopotentials for magnesium, aluminum and silicon

(2008) Chen Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrodynamical approach to collective oscillations in metal clusters

(2008) Arup Banerjee et al.   PHYSICS LETTERS A