Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density

libKEDF: An accelerated library of kinetic energy density functionals

(2017) Johannes M. Dieterich et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantum-chemical insights from deep tensor neural networks

(2017) Kristof T. Schütt et al.   Nature Communications

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks

(2016) Kun Yao et al.   Journal of Chemical Theory and Computation

Understanding machine-learned density functionals

(2015) Li Li et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Machine learning for quantum mechanics in a nutshell

(2015) Matthias Rupp   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors

(2014) Ilgyou Shin et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Orbital-free bond breaking via machine learning

(2013) John C. Snyder et al.   JOURNAL OF CHEMICAL PHYSICS

Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations

(2013) Valentin V. Karasiev et al.   PHYSICAL REVIEW B

Issues and challenges in orbital-free density functional calculations

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

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

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

(2012) Junchao Xia et al.   PHYSICAL REVIEW B

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

Challenges for Density Functional Theory

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

Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions

(2011) S. Laricchia 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

Nonlocal orbital-free kinetic energy density functional for semiconductors

(2010) Chen Huang et al.   PHYSICAL REVIEW B

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

(2009) Linda Hung et al.   CHEMICAL PHYSICS LETTERS

Condition on the Kohn–Sham kinetic energy and modern parametrization of the Thomas–Fermi density

(2009) Donghyung Lee et al.   JOURNAL OF CHEMICAL PHYSICS

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

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