Design and analysis of machine learning exchange-correlation functionals via rotationally invariant convolutional descriptors

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

(2018) Junji Seino et al.   JOURNAL OF CHEMICAL PHYSICS

The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics

(2018) Kun Yao et al.   Chemical Science

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree–Fock

(2018) Teresa Tamayo-Mendoza et al.   ACS Central Science

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

(2017) Robert M. Parrish et al.   Journal of Chemical Theory and Computation

Ab initio theory and modeling of water

(2017) Mohan Chen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

(2017) Michael G. Medvedev et al.   SCIENCE

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

A universal strategy for the creation of machine learning-based atomistic force fields

(2017) Tran Doan Huan et al.   npj Computational Materials

Machine-learned approximations to Density Functional Theory Hamiltonians

(2017) Ganesh Hegde et al.   Scientific Reports

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

(2017) Brian Kolb et al.   Scientific Reports

Kinetic-energy-density dependent semilocal exchange-correlation functionals

(2016) Fabio Della Sala et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals

(2016) Florbela Pereira et al.   Journal of Chemical Information and Modeling

Tree based machine learning framework for predicting ground state energies of molecules

(2016) Burak Himmetoglu   JOURNAL OF CHEMICAL PHYSICS

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

Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory

(2016) Manuel Aldegunde et al.   JOURNAL OF COMPUTATIONAL PHYSICS

MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

(2016) Haoyu S. Yu et al.   Chemical Science

Machine learning for quantum mechanics in a nutshell

(2015) Matthias Rupp   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder

(2015) Piotr de Silva et al.   JOURNAL OF CHEMICAL PHYSICS

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

(2015) Katja Hansen et al.   Journal of Physical Chemistry Letters

Embedded Correlated Wavefunction Schemes: Theory and Applications

(2014) Florian Libisch et al.   ACCOUNTS OF CHEMICAL RESEARCH

mBEEF: An accurate semi-local Bayesian error estimation density functional

(2014) Jess Wellendorff et al.   JOURNAL OF CHEMICAL PHYSICS

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient

(2012) Roberto Peverati et al.   Journal of Chemical Theory and Computation

A Simple, Exact Density-Functional-Theory Embedding Scheme

(2012) Frederick R. Manby et al.   Journal of Chemical Theory and Computation

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Finding Density Functionals with Machine Learning

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

Quantum mechanical embedding theory based on a unique embedding potential

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Implementing the Nelder-Mead simplex algorithm with adaptive parameters

(2010) Fuchang Gao et al.   COMPUTATIONAL OPTIMIZATION AND APPLICATIONS

Dimensional crossover of the exchange-correlation energy at the semilocal level

(2008) Lucian A. Constantin   PHYSICAL REVIEW B

Collapse of the Electron Gas to Two Dimensions in Density Functional Theory

(2008) Lucian A. Constantin et al.   PHYSICAL REVIEW LETTERS