Deep Potential: A General Representation of a Many-Body Potential Energy Surface

Communications in Computational Physics ◽

10.4208/cicp.oa-2017-0213 ◽

2018 ◽

Vol 23 (3) ◽

Author(s):

Jiequn Han ◽

Linfeng Zhang ◽

Roberto Car ◽

Weinan E

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Many Body ◽

General Representation ◽

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Communication: VSCF/VCI vibrational spectroscopy of H7 O 3 + and H9 O 4 + using high-level, many-body potential energy surface and dipole moment surfaces

The Journal of Chemical Physics ◽

10.1063/1.4979601 ◽

2017 ◽

Vol 146 (12) ◽

pp. 121102 ◽

Author(s):

Qi Yu ◽

Joel M. Bowman

Keyword(s):

Dipole Moment ◽

Potential Energy ◽

Potential Energy Surface ◽

Vibrational Spectroscopy ◽

Energy Surface ◽

Many Body ◽

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Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: Method and application to N4

The Journal of Chemical Physics ◽

10.1063/1.4862157 ◽

2014 ◽

Vol 140 (5) ◽

pp. 054302 ◽

Author(s):

Jason D. Bender ◽

Sriram Doraiswamy ◽

Donald G. Truhlar ◽

Graham V. Candler

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Least Squares Method ◽

Potential Method ◽

Moving Least Squares ◽

Many Body ◽

Moving Least Squares Method ◽

The Many ◽

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A New Many-Body Potential Energy Surface for HCl Clusters and Its Application to Anharmonic Spectroscopy and Vibration–Vibration Energy Transfer in the HCl Trimer

The Journal of Physical Chemistry A ◽

10.1021/jp412264t ◽

2014 ◽

Vol 118 (35) ◽

pp. 7367-7374 ◽

Author(s):

John S. Mancini ◽

Joel M. Bowman

Keyword(s):

Energy Transfer ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Vibration Energy ◽

Many Body ◽

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Benchmark Electronic Structure Calculations for H3O+(H2O)n, n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00598 ◽

2018 ◽

Vol 14 (9) ◽

pp. 4553-4566 ◽

Author(s):

Joseph P. Heindel ◽

Qi Yu ◽

Joel M. Bowman ◽

Sotiris S. Xantheas

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Electronic Structure Calculations ◽

Body Potential ◽

Structure Calculations

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Table 41. H2 16O (H16OH): Potential Energy Surface (PES) for various Coupled Cluster/Many-Body Perturbation Theory (CC/MBPT) models

Non-linear Triatomic Molecules ◽

10.1007/978-3-540-47383-1_43 ◽

2012 ◽

pp. 135-136

Author(s):

G. Guelachvili ◽

N. Picqué

Keyword(s):

Perturbation Theory ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Coupled Cluster ◽

Many Body ◽

Many Body Perturbation Theory

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Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2

The Journal of Physical Chemistry A ◽

10.1021/jp066898h ◽

2007 ◽

Vol 111 (7) ◽

pp. 1172-1178 ◽

Author(s):

P. J. S. B. Caridade ◽

L. A. Poveda ◽

S. P. J. Rodrigues ◽

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

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A six-body potential energy surface for the SN2 reaction Cl-(g) + CH3Cl(g) and a variational transition-state-theory calculation of the rate constant

Journal of the American Chemical Society ◽

10.1021/ja00165a013 ◽

1990 ◽

Vol 112 (9) ◽

pp. 3338-3347 ◽

Author(s):

Susan C. Tucker ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surface ◽

Rate Constant ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Variational Transition State Theory ◽

Body Potential ◽

Theory Calculation

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Dynamics Study of the Reaction S + O2→ SO + O and Its Reverse on a Single-Valued Double Many-Body Expansion Potential Energy Surface for Ground-State SO2

The Journal of Physical Chemistry A ◽

10.1021/jp0301305 ◽

2003 ◽

Vol 107 (28) ◽

pp. 5369-5374 ◽

Author(s):

S. P. J. Rodrigues ◽

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ground State ◽

Energy Surface ◽

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Repulsive double many-body expansion potential energy surface for the reactions N(4S)+ H2⇌ NH(X3Σ–)+ H from accurate ab initio calculations

Physical Chemistry Chemical Physics ◽

10.1039/b505590c ◽

2005 ◽

Vol 7 (15) ◽

pp. 2867 ◽

Author(s):

L. A. Poveda ◽

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

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Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH2

Journal of Computational Chemistry ◽

10.1002/jcc.23310 ◽

2013 ◽

Vol 34 (19) ◽

pp. 1686-1696 ◽

Author(s):

Yongqing Li ◽

Jiuchuang Yuan ◽

Maodu Chen ◽

Fengcai Ma ◽

Mengtao Sun

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ground State ◽

Energy Surface ◽

Basis Set ◽

Many Body ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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