Artificial neural networks for the kinetic energy functional of non-interacting fermions

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

(2020) Thomas D. Kühne et al.   JOURNAL OF CHEMICAL PHYSICS

The first order atomic fragment approach—An orbital-free implementation of density functional theory

(2019) K. Finzel   JOURNAL OF CHEMICAL PHYSICS

Can exact conditions improve machine-learned density functionals?

(2018) Jacob Hollingsworth et al.   JOURNAL OF CHEMICAL PHYSICS

Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

(2016) Kati Finzel   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

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

Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals

(2015) Fabio Della Sala et al.   PHYSICAL REVIEW B

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

(2015) S. Alireza Ghasemi et al.   PHYSICAL REVIEW B

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

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

Daubechies wavelets for linear scaling density functional theory

(2014) Stephan Mohr et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate solver of the three-dimensional screened and unscreened Poisson's equation with generic boundary conditions

(2012) Alessandro Cerioni et al.   JOURNAL OF CHEMICAL PHYSICS

Can orbital-free density functional theory simulate molecules?

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

Toward an orbital-free density functional theory of transition metals based on an electron density decomposition

(2012) Chen Huang et al.   PHYSICAL REVIEW B

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

Functional derivative of the kinetic energy functional for spherically symmetric systems

(2011) Á. Nagy   JOURNAL OF CHEMICAL PHYSICS

Nonlocal orbital-free kinetic energy density functional for semiconductors

(2010) Chen Huang et al.   PHYSICAL REVIEW B

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS