Analytic evaluation of the gradient and Hessian of molecular potential energy functions

Carlile Lavor

doi:10.1016/j.physd.2007.01.008

Analytic evaluation of the gradient and Hessian of molecular potential energy functions

Physica D Nonlinear Phenomena ◽

10.1016/j.physd.2007.01.008 ◽

2007 ◽

Vol 227 (2) ◽

pp. 135-141 ◽

Cited By ~ 6

Author(s):

Carlile Lavor

Keyword(s):

Potential Energy ◽

Energy Functions ◽

Potential Energy Functions ◽

Analytic Evaluation ◽

Molecular Potential ◽

Molecular Potential Energy

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Reducing the Cost of Evaluation of the Gradient and Hessian of Molecular Potential Energy Functions

Nonconvex Optimization and Its Applications - Frontiers in Global Optimization ◽

10.1007/978-1-4613-0251-3_15 ◽

2004 ◽

pp. 275-287

Author(s):

C. Lavor ◽

N. Maculan

Keyword(s):

Potential Energy ◽

Energy Functions ◽

Potential Energy Functions ◽

Molecular Potential ◽

Molecular Potential Energy ◽

The Cost

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A double many-body expansion of molecular potential energy functions

Molecular Physics ◽

10.1080/00268978600100311 ◽

1986 ◽

Vol 57 (2) ◽

pp. 387-414 ◽

Cited By ~ 53

Author(s):

A.J.C. Varandas ◽

J. Brandão

Keyword(s):

Potential Energy ◽

Many Body ◽

Energy Functions ◽

Potential Energy Functions ◽

Molecular Potential ◽

Molecular Potential Energy

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A double many-body expansion of molecular potential energy functions

Molecular Physics ◽

10.1080/00268978400103021 ◽

1984 ◽

Vol 53 (6) ◽

pp. 1303-1325 ◽

Cited By ~ 43

Author(s):

A.J.C. Varandas

Keyword(s):

Potential Energy ◽

Many Body ◽

Energy Functions ◽

Potential Energy Functions ◽

Molecular Potential ◽

Molecular Potential Energy

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Double many-body expansion of molecular potential energy functions and the role of long-range forces in the rates of chemical reactions

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(88)80415-9 ◽

1988 ◽

Vol 166 ◽

pp. 59-74 ◽

Cited By ~ 31

Author(s):

A.J.C. Varandas

Keyword(s):

Potential Energy ◽

Long Range ◽

Chemical Reactions ◽

Many Body ◽

Energy Functions ◽

Potential Energy Functions ◽

Molecular Potential ◽

Molecular Potential Energy

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A consensus line search algorithm for molecular potential energy functions

Journal of Computational Chemistry ◽

10.1002/jcc.21175 ◽

2009 ◽

Vol 30 (9) ◽

pp. 1499-1509 ◽

Cited By ~ 2

Author(s):

Alexander Rurainski ◽

Andreas Hildebrandt ◽

Hans-Peter Lenhof

Keyword(s):

Potential Energy ◽

Line Search ◽

Search Algorithm ◽

Energy Functions ◽

Potential Energy Functions ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Line Search Algorithm

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A deterministic approach for global minimization of molecular potential energy functions

International Journal of Quantum Chemistry ◽

10.1002/qua.10701 ◽

2003 ◽

Vol 95 (3) ◽

pp. 336-343 ◽

Cited By ~ 8

Author(s):

Carlile Lavor

Keyword(s):

Potential Energy ◽

Global Minimization ◽

Deterministic Approach ◽

Energy Functions ◽

Potential Energy Functions ◽

Molecular Potential ◽

Molecular Potential Energy

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J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas: Molecular Potential Energy Functions, Verlag John Wiley & Sons, Chichester, New York, Brisbane, Toronto, Singapore 1984. 197 Seiten, Preis: £ 19.95.

Berichte der Bunsengesellschaft für physikalische Chemie ◽

10.1002/bbpc.19850891027 ◽

1985 ◽

Vol 89 (10) ◽

pp. 1122-1122 ◽

Cited By ~ 1

Author(s):

S. Peyerimhoff

Keyword(s):

New York ◽

Potential Energy ◽

Energy Functions ◽

Potential Energy Functions ◽

Molecular Potential ◽

Molecular Potential Energy

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Molecular Potential Energy Functions

Physics Bulletin ◽

10.1088/0031-9112/36/12/029 ◽

1985 ◽

Vol 36 (12) ◽

pp. 507-507

Author(s):

M S Child

Keyword(s):

Potential Energy ◽

Energy Functions ◽

Potential Energy Functions ◽

Molecular Potential ◽

Molecular Potential Energy

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Molecular potential energy functions

Endeavour ◽

10.1016/0160-9327(85)90092-4 ◽

1985 ◽

Vol 9 (4) ◽

pp. 206-207

Author(s):

J Gerratt

Keyword(s):

Potential Energy ◽

Energy Functions ◽

Potential Energy Functions ◽

Molecular Potential ◽

Molecular Potential Energy

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A GA-Simplex Hybrid Algorithm for Global Minimization of Molecular Potential Energy Functions

Annals of Operations Research ◽

10.1007/s10479-005-2453-2 ◽

2005 ◽

Vol 138 (1) ◽

pp. 189-202 ◽

Cited By ~ 27

Author(s):

Helio J. C. Barbosa ◽

Carlile C. Lavor ◽

Fernanda M. P. Raupp

Keyword(s):

Potential Energy ◽

Hybrid Algorithm ◽

Global Minimization ◽

Energy Functions ◽

Potential Energy Functions ◽

Molecular Potential ◽

Molecular Potential Energy

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