Related references
Note: Only part of the references are listed.Analyzing Local Structure in Kernel-Based Learning
Gregoire Montavon et al.
IEEE SIGNAL PROCESSING MAGAZINE (2013)
DFT in a nutshell
Kieron Burke et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies
Katja Hansen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Machine learning of molecular electronic properties in chemical compound space
Gregoire Montavon et al.
NEW JOURNAL OF PHYSICS (2013)
Properties of constraint-based single-point approximate kinetic energy functionals (vol 80, 245120, 2009)
V. V. Karasiev et al.
PHYSICAL REVIEW B (2013)
Angular-Momentum-Dependent Orbital-Free Density Functional Theory
Youqi Ke et al.
PHYSICAL REVIEW LETTERS (2013)
Understanding and Reducing Errors in Density Functional Calculations
Min-Cheol Kim et al.
PHYSICAL REVIEW LETTERS (2013)
Issues and challenges in orbital-free density functional calculations
V. V. Karasiev et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
Optimizing transition states via kernel-based machine learning
Zachary D. Pozun et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Can orbital-free density functional theory simulate molecules?
Junchao Xia et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Perspective on density functional theory
Kieron Burke
JOURNAL OF CHEMICAL PHYSICS (2012)
Reference electronic structure calculations in one dimension
Lucas O. Wagner et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Finding Density Functionals with Machine Learning
John C. Snyder et al.
PHYSICAL REVIEW LETTERS (2012)
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Matthias Rupp et al.
PHYSICAL REVIEW LETTERS (2012)
Construction of New Electronic Density Functionals with Error Estimation Through Fitting
V. Petzold et al.
TOPICS IN CATALYSIS (2012)
Density functional theory beyond the linear regime: Validating an adiabatic local density approximation
N. Helbig et al.
PHYSICAL REVIEW A (2011)
Nonlocal orbital-free kinetic energy density functional for semiconductors
Chen Huang et al.
PHYSICAL REVIEW B (2010)
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
Albert P. Bartok et al.
PHYSICAL REVIEW LETTERS (2010)
Properties of constraint-based single-point approximate kinetic energy functionals
V. V. Karasiev et al.
PHYSICAL REVIEW B (2009)
Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems
Paula Mori-Sanchez et al.
PHYSICAL REVIEW LETTERS (2009)
Insights into current limitations of density functional theory
Aron J. Cohen et al.
SCIENCE (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Link between the kinetic- and exchange-energy functionals in the generalized gradient approximation
F Tran et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2002)
An introduction to kernel-based learning algorithms
KR Müller et al.
IEEE TRANSACTIONS ON NEURAL NETWORKS (2001)