A random walk to local minima and saddle points on a potential energy surface. A strategy based on simulated annealing

1996 ◽  
Vol 250 (2) ◽  
pp. 238-246 ◽  
Author(s):  
P. Chaudhury ◽  
P. Dutta ◽  
P. Bandyopadhyay ◽  
P. Sarkar ◽  
S.P. Bhattacharyya
Keyword(s):  
Simulated Annealing ◽  
Random Walk ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Saddle Points ◽  
Local Minima

A Review of Recent Phase Transition Simulation Methods: Saddle Point Search

2008 ◽  
Author(s):  
Devendra Alhat ◽  
Vernet Lasrado ◽  
Yan Wang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Saddle Point ◽  
Energy Surface ◽  
Kinetic Monte Carlo ◽  
Saddle Points ◽  
Transition Process ◽  
Point Search ◽  
Recent Phase ◽  
First Order Phase

A review of saddle point search methods on a potential energy surface is presented in this paper. Finding saddle points on a complex potential energy surface is the major challenge in modeling and simulating the kinetics of first-order phase transitions. Once the saddle points have been identified and the activation energy for the transition is known, one can apply the kinetic Monte Carlo method to simulate the transition process. We consider some factors while reviewing the methods, such as whether the solution is global, the knowledge of the Hessian during the search, the capability to locate multiple saddle points and higher order saddle points, the kind of approximations used for potential energy surface, if any; and the convergence of the methods.

Fitting potential energy surface for reactive scattering dynamics through generalized simulated annealing

2002 ◽  
Vol 359 (5-6) ◽  
pp. 420-427 ◽  
Author(s):  
Alessandra F.A. Vilela ◽  
J.J. Soares Neto ◽  
Kleber C. Mundim ◽  
Maria Suely P. Mundim ◽  
Ricardo Gargano
Keyword(s):  
Simulated Annealing ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Reactive Scattering

Reaction mechanism studies made simple using simulated annealing. Potential energy surface exploration

2002 ◽  
Vol 588 (1-3) ◽  
pp. 71-78 ◽  
Author(s):  
Didier Siri ◽  
Anouk Gaudel-Siri ◽  
Jean-Marc Pons ◽  
Daniel Liotard ◽  
Michel Rajzmann
Keyword(s):  
Simulated Annealing ◽  
Reaction Mechanism ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Surface Exploration

Atomic charges for conformationally rich molecules obtained through a modified principal component regression

2018 ◽  
Vol 20 (4) ◽  
pp. 2890-2903 ◽  
Author(s):  
Tymofii Yu. Nikolaienko ◽  
Leonid A. Bulavin
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Regression Model ◽  
Energy Surface ◽  
Principal Component Regression ◽  
Principal Component ◽  
Atomic Charges ◽  
Local Minima ◽  
Fixed Set

A modification of the principal component regression model is proposed for obtaining a fixed set of atomic charges (referred to as dipole-derived charges) optimized for reproducing the dipole moment of a conformationally rich molecule, i.e., a molecule with multiple local minima on the potential energy surface.

scholarly journals Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction

2018 ◽  
Vol 20 (8) ◽  
pp. 5415-5426 ◽  
Author(s):  
Alexandre Zanchet ◽  
Pablo del Mazo ◽  
Alfredo Aguado ◽  
Octavio Roncero ◽  
Elena Jiménez ◽  
...  
Keyword(s):  
Low Temperature ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Long Range ◽  
Energy Surface ◽  
Saddle Points ◽  
Polyatomic Molecules ◽  
Long Range Interactions ◽  
Temperature Dynamics

A method is proposed to represent the potential energy surface of reactions involving polyatomic molecules, describing accurately long range interactions and saddle points, to describe low temperature collisions.

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