4.7 Article

Automated fit of high-dimensional potential energy surfaces using cluster analysis and interpolation over descriptors of chemical environment

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections

Tobias Morawietz et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

Article Materials Science, Multidisciplinary

On representing chemical environments

Albert P. Bartok et al.

PHYSICAL REVIEW B (2013)

Article Chemistry, Physical

Density functional theory guided Monte Carlo simulations: Application to melting of Na13

Satya Bulusu et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Materials Science, Multidisciplinary

High-dimensional neural network potentials for metal surfaces: A prototype study for copper

Nongnuch Artrith et al.

PHYSICAL REVIEW B (2012)

Article Materials Science, Multidisciplinary

Neural network interatomic potential for the phase change material GeTe

Gabriele C. Sosso et al.

PHYSICAL REVIEW B (2012)

Article Materials Science, Multidisciplinary

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

Nongnuch Artrith et al.

PHYSICAL REVIEW B (2011)

Article Materials Science, Multidisciplinary

Ab initio quality neural-network potential for sodium

Hagai Eshet et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

Graphite-diamond phase coexistence study employing a neural-network mapping of the ab initio potential energy surface

Rustam Z. Khaliullin et al.

PHYSICAL REVIEW B (2010)

Article Physics, Multidisciplinary

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

Albert P. Bartok et al.

PHYSICAL REVIEW LETTERS (2010)

Article Chemistry, Physical

Trends in energies and geometric structures of neutral and charged aluminum clusters

Rene Fournier

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

Article Physics, Multidisciplinary

Generalized neural-network representation of high-dimensional potential-energy surfaces

Joerg Behler et al.

PHYSICAL REVIEW LETTERS (2007)

Review Chemistry, Physical

A nested molecule-independent neural network approach for high-quality potential fits

S Manzhos et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Article Chemistry, Physical

Structural optimization of atomic clusters by tabu search in descriptor space

J Cheng et al.

THEORETICAL CHEMISTRY ACCOUNTS (2004)

Article Chemistry, Physical

Molecular potential-energy surfaces for chemical reaction dynamics

MA Collins

THEORETICAL CHEMISTRY ACCOUNTS (2002)

Article Chemistry, Physical

Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions

R Iftimie et al.

JOURNAL OF CHEMICAL PHYSICS (2001)