Toward Orbital-Free Density Functional Theory with Small Data Sets and Deep Learning

Learning to Approximate Density Functionals

(2021) Bhupalee Kalita et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

(2021) S. Alireza Ghasemi et al.   JOURNAL OF CHEMICAL PHYSICS

Neural network interpolation of exchange-correlation functional

(2020) Alexander Ryabov et al.   Scientific Reports

Completing density functional theory by machine learning hidden messages from molecules

(2020) Ryo Nagai et al.   npj Computational Materials

Machine Learning Approaches Toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and its Functional Derivative

(2020) Ralf Meyer et al.   Journal of Chemical Theory and Computation

The Abinitproject: Impact, environment and recent developments

(2019) Xavier Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Toward the Exact Exchange–Correlation Potential: A Three-Dimensional Convolutional Neural Network Construct

(2019) Yi Zhou et al.   Journal of Physical Chemistry Letters

Convolutional neural networks for atomistic systems

(2018) Kevin Ryczko et al.   COMPUTATIONAL MATERIALS SCIENCE

The PseudoDojo : Training and grading a 85 element optimized norm-conserving pseudopotential table

(2018) M.J. van Setten et al.   COMPUTER PHYSICS COMMUNICATIONS

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

Exact relations between the electron density and external potential for systems of interacting and noninteracting electrons

(2012) Ilya G. Ryabinkin et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Finding Density Functionals with Machine Learning

(2012) John C. Snyder 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

Direct energy functional minimization under orthogonality constraints

(2008) Valéry Weber et al.   JOURNAL OF CHEMICAL PHYSICS