Description of the potential energy surface of the water dimer with an artificial neural network

Kyoung Tai No, Byung Ha Chang, Su Yeon Kim, Mu Shik Jhon, Harold A. Scheraga

Research output: Contribution to journalArticle

43 Citations (Scopus)

Abstract

A potential energy function for the water dimer has been developed with an artificial neural network (back propagation of error algorithm). The potential energy surface was obtained with 6s3p3d/3s3p MP2 ab initio MO calculations. The trained neural network reproduced the potential energy surface of the water dimer very well, not only in the low-energy region but also in the high-energy region.

Original languageEnglish
Pages (from-to)152-156
Number of pages5
JournalChemical Physics Letters
Volume271
Issue number1-3
Publication statusPublished - 1997 Jun 6

Fingerprint

Potential energy surfaces
Dimers
potential energy
dimers
Potential energy functions
Neural networks
Water
Backpropagation
water
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

No, K. T., Chang, B. H., Kim, S. Y., Jhon, M. S., & Scheraga, H. A. (1997). Description of the potential energy surface of the water dimer with an artificial neural network. Chemical Physics Letters, 271(1-3), 152-156.
No, Kyoung Tai ; Chang, Byung Ha ; Kim, Su Yeon ; Jhon, Mu Shik ; Scheraga, Harold A. / Description of the potential energy surface of the water dimer with an artificial neural network. In: Chemical Physics Letters. 1997 ; Vol. 271, No. 1-3. pp. 152-156.
@article{ac30756fc79c466994b0778da8d4ed29,
title = "Description of the potential energy surface of the water dimer with an artificial neural network",
abstract = "A potential energy function for the water dimer has been developed with an artificial neural network (back propagation of error algorithm). The potential energy surface was obtained with 6s3p3d/3s3p MP2 ab initio MO calculations. The trained neural network reproduced the potential energy surface of the water dimer very well, not only in the low-energy region but also in the high-energy region.",
author = "No, {Kyoung Tai} and Chang, {Byung Ha} and Kim, {Su Yeon} and Jhon, {Mu Shik} and Scheraga, {Harold A.}",
year = "1997",
month = "6",
day = "6",
language = "English",
volume = "271",
pages = "152--156",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-3",

}

No, KT, Chang, BH, Kim, SY, Jhon, MS & Scheraga, HA 1997, 'Description of the potential energy surface of the water dimer with an artificial neural network', Chemical Physics Letters, vol. 271, no. 1-3, pp. 152-156.

Description of the potential energy surface of the water dimer with an artificial neural network. / No, Kyoung Tai; Chang, Byung Ha; Kim, Su Yeon; Jhon, Mu Shik; Scheraga, Harold A.

In: Chemical Physics Letters, Vol. 271, No. 1-3, 06.06.1997, p. 152-156.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Description of the potential energy surface of the water dimer with an artificial neural network

AU - No, Kyoung Tai

AU - Chang, Byung Ha

AU - Kim, Su Yeon

AU - Jhon, Mu Shik

AU - Scheraga, Harold A.

PY - 1997/6/6

Y1 - 1997/6/6

N2 - A potential energy function for the water dimer has been developed with an artificial neural network (back propagation of error algorithm). The potential energy surface was obtained with 6s3p3d/3s3p MP2 ab initio MO calculations. The trained neural network reproduced the potential energy surface of the water dimer very well, not only in the low-energy region but also in the high-energy region.

AB - A potential energy function for the water dimer has been developed with an artificial neural network (back propagation of error algorithm). The potential energy surface was obtained with 6s3p3d/3s3p MP2 ab initio MO calculations. The trained neural network reproduced the potential energy surface of the water dimer very well, not only in the low-energy region but also in the high-energy region.

UR - http://www.scopus.com/inward/record.url?scp=0031555986&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0031555986&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0031555986

VL - 271

SP - 152

EP - 156

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

ER -