(Q43886612)

27 November 2017

title

Orbital-free bond breaking via machine learning (English)

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27 November 2017

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2

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5

Klaus-Robert Müller

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6

Kieron Burke

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27 November 2017

3

Katja Hansen

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27 November 2017

John C Snyder

1

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27 November 2017

Leo Blooston

series ordinal

4

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27 November 2017

language of work or name

English

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publication date

1 December 2013

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Journal of Chemical Physics

27 November 2017

published in

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27 November 2017

volume

139

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27 November 2017

issue

22

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27 November 2017

page(s)

224104

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describes a project that uses

27 November 2017

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Inhomogeneous Electron Gas

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Self-Consistent Equations Including Exchange and Correlation Effects

21 January 2018

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Perspective on density functional theory

21 January 2018

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21 January 2018

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Zur Theorie der Kernmassen

21 January 2018

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Can orbital-free density functional theory simulate molecules?

21 January 2018

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Angular-momentum-dependent orbital-free density functional theory.

21 January 2018

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Insights into current limitations of density functional theory.

21 January 2018

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An introduction to kernel-based learning algorithms.

21 January 2018

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Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

21 January 2018

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Optimizing transition states via kernel-based machine learning.

21 January 2018

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Finding density functionals with machine learning.

21 January 2018

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Reference electronic structure calculations in one dimension

21 January 2018

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

21 January 2018

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Nonlinear Component Analysis as a Kernel Eigenvalue Problem

21 January 2018

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Machine learning of molecular electronic properties in chemical compound space

21 January 2018

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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 fun

21 January 2018

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

21 January 2018

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Construction of New Electronic Density Functionals with Error Estimation Through Fitting

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.4834075

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27 November 2017

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