(Q42261808)

19 October 2017

Bypassing the Kohn-Sham equations with machine learning (English)

1 reference

19 October 2017

0 references

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29021555%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

Li Li

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29021555%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

5

Kieron Burke

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29021555%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

6

Klaus-Robert Müller

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29021555%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

author name string

Felix Brockherde

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29021555%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

Mark E Tuckerman

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29021555%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

language of work or name

English

0 references

publication date

11 October 2017

1 reference

19 October 2017

Nature Communications

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29021555%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

volume

8

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29021555%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

page(s)

872

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29021555%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

issue

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29021555%20AND%20SRC:MED&resulttype=core&format=json

Creative Commons Attribution 4.0 International

3 June 2020

copyright license

start time

11 October 2017

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

describes a project that uses

1 reference

https://scigraph.springernature.com/pub.10.1038/s41467-017-00839-3

0 references

cites work

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Quantum-chemical insights from deep tensor neural networks

26 October 2017

1 reference

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

26 October 2017

1 reference

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Learning Kinetic Distance Metrics for Markov State Models of Protein Conformational Dynamics

26 October 2017

1 reference

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

26 October 2017

1 reference

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DFT: A Theory Full of Holes?

26 October 2017

1 reference

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Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

26 October 2017

1 reference

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

26 October 2017

1 reference

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Input space versus feature space in kernel-based methods

26 October 2017

1 reference

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Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.

26 October 2017

1 reference

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Development and testing of a general amber force field

26 October 2017

1 reference

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Generalized Gradient Approximation Made Simple

26 October 2017

1 reference

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Projector augmented-wave method

26 October 2017

1 reference

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Density-functional approximation for the correlation energy of the inhomogeneous electron gas

26 October 2017

1 reference

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Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks.

26 October 2017

1 reference

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Improved DFT Potential Energy Surfaces via Improved Densities

17 August 2018

1 reference

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Prediction of Intramolecular Polarization of Aromatic Amino Acids Using Kriging Machine Learning.

17 August 2018

1 reference

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Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces.

17 August 2018

1 reference

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Ions in solution: density corrected density functional theory (DC-DFT).

17 August 2018

1 reference

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Orbital-free bond breaking via machine learning

17 August 2018

1 reference

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Finding density functionals with machine learning.

17 August 2018

1 reference

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Optimizing transition states via kernel-based machine learning.

17 August 2018

1 reference

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An introduction to kernel-based learning algorithms.

17 August 2018

1 reference

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Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds.

17 August 2018

1 reference

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Self-Consistent Equations Including Exchange and Correlation Effects

17 August 2018

1 reference

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Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

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Understanding machine-learned density functionals

21 January 2018

1 reference

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Nonlinear gradient denoising: Finding accurate extrema from inaccurate functional derivatives

21 January 2018

1 reference

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Nonlinear Component Analysis as a Kernel Eigenvalue Problem

21 January 2018

1 reference

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From ultrasoft pseudopotentials to the projector augmented-wave method

21 January 2018

1 reference

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Self-interaction correction to density-functional approximations for many-electron systems

21 January 2018

1 reference

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Inhomogeneous Electron Gas

21 January 2018

1 reference

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Understanding kernel ridge regression: Common behaviors from simple functions to density functionals

21 January 2018

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Reversible multiple time scale molecular dynamics

21 January 2018

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How to represent crystal structures for machine learning: Towards fast prediction of electronic properties

21 January 2018

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Electronic Structure via Potential Functional Approximations

21 January 2018

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A high-throughput infrastructure for density functional theory calculations

21 January 2018

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Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces

21 January 2018

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7 January 2021

Corrections to Thomas-Fermi densities at turning points and beyond

1 reference

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7 January 2021

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

1 reference

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7 January 2021

Efficient pseudopotentials for plane-wave calculations

1 reference

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7 January 2021

The Elements of Statistical Learning

1 reference

https://api.crossref.org/works/10.1038%2FS41467-017-00839-3

7 January 2021

A simple and efficient CCSD(T)-F12 approximation

1 reference

https://api.crossref.org/works/10.1038%2FS41467-017-00839-3

7 January 2021

A hybrid Gaussian and plane wave density functional scheme

1 reference

https://api.crossref.org/works/10.1038%2FS41467-017-00839-3

7 January 2021

Separable dual-space Gaussian pseudopotentials

1 reference

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7 January 2021

Understanding and reducing errors in density functional calculations

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29021555

12 December 2020

inferred from PubMed ID database lookup

Identifiers

DOI

10.1038/S41467-017-00839-3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29021555%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

0 references

1 reference

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29021555%20AND%20SRC:MED&resulttype=core&format=json

3 June 2020

1 reference