Orbital-free bond breaking via machine learning

Analyzing Local Structure in Kernel-Based Learning: Explanation, Complexity, and Reliability Assessment

(2013) Gregoire Montavon et al.   IEEE SIGNAL PROCESSING MAGAZINE

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

(2013) Katja Hansen et al.   Journal of Chemical Theory and Computation

Machine learning of molecular electronic properties in chemical compound space

(2013) Grégoire Montavon et al.   NEW JOURNAL OF PHYSICS

Erratum: Properties of constraint-based single-point approximate kinetic energy functionals [Phys. Rev. B80, 245120 (2009)]

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

Angular-Momentum-Dependent Orbital-Free Density Functional Theory

(2013) Youqi Ke et al.   PHYSICAL REVIEW LETTERS

Understanding and Reducing Errors in Density Functional Calculations

(2013) Min-Cheol Kim et al.   PHYSICAL REVIEW LETTERS

Issues and challenges in orbital-free density functional calculations

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

DFT in a nutshell

(2012) Kieron Burke et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Optimizing transition states via kernel-based machine learning

(2012) Zachary D. Pozun et al.   JOURNAL OF CHEMICAL PHYSICS

Can orbital-free density functional theory simulate molecules?

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

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Reference electronic structure calculations in one dimension

(2012) Lucas O. Wagner et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Finding Density Functionals with Machine Learning

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

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Construction of New Electronic Density Functionals with Error Estimation Through Fitting

(2012) V. Petzold et al.   TOPICS IN CATALYSIS

Density functional theory beyond the linear regime: Validating an adiabatic local density approximation

(2011) N. Helbig et al.   PHYSICAL REVIEW A

Partition density-functional theory

(2010) Peter Elliott et al.   PHYSICAL REVIEW A

Properties of constraint-based single-point approximate kinetic energy functionals

(2010) V. V. Karasiev et al.   PHYSICAL REVIEW B

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

Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems

(2009) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE