Result: Optimal non-linear dimension reduction scheme for classical molecular dynamics

Title:
Optimal non-linear dimension reduction scheme for classical molecular dynamics
Authors:
DEY, Bijoy K
Source:
Journal of mathematical chemistry. 49(9):2032-2052
Publisher Information:
Heidelberg: Springer, 2011.
Publication Year:
2011
Physical Description:
print, 25 ref
Original Material:
INIST-CNRS
Subject Terms:
Chemistry, Chimie, Mathematics, Mathématiques, Sciences exactes et technologie, Exact sciences and technology, Sciences et techniques communes, Sciences and techniques of general use, Mathematiques, Mathematics, Analyse mathématique, Mathematical analysis, Calcul des variations et contrôle optimal, Calculus of variations and optimal control, Analyse numérique. Calcul scientifique, Numerical analysis. Scientific computation, Analyse numérique, Numerical analysis, Méthodes numériques en programmation mathématique, optimisation et calcul variationnel, Numerical methods in mathematical programming, optimization and calculus of variations, Optimisation et calcul variationnel numériques, Numerical methods in optimization and calculus of variations, Chimie, Chemistry, Chimie generale et chimie physique, General and physical chemistry, Théorie des réactions, cinétique générale. Catalyse. Nomenclature, documentation chimique, informatique chimique, Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry, Algorithme optimal, Optimal algorithm, Algoritmo óptimo, Basse fréquence, Low frequency, Baja frecuencia, Calcul 2 dimensions, Two-dimensional calculations, Chimie mathématique, Mathematical chemistry, Química matemática, Dynamique moléculaire, Molecular dynamics, Dinámica molecular, Ensemble, Mouvement, Motion, Movimiento, Méthode optimisation, Optimization method, Método optimización, Optimisation, Optimization, Optimización, Performance, Rendimiento, Propriété dynamique, Dynamic properties, Propiedad dinámica, Réduction dimension, Dimension reduction, Reducción dimensión, Système non linéaire, Non linear system, Sistema no lineal, Transformation linéaire, Linear transformation, Transformación lineal, 49XX, 65K10, 65Kxx, Dynamique non linéaire, Méthode linéaire, Sous espace, Non-linear, Subspace
Document Type:
Academic journal Article
File Description:
text
Language:
English
Author Affiliations:
Chemistry Department, Augustana College, Sioux Falls, SD 57197, United States
ISSN:
0259-9791
Access URL:
http://pascal-francis.inist.fr/vibad/index.php?action=search&terms=24576673
Rights:
Copyright 2015 INIST-CNRS
CC BY 4.0
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
Notes:
General chemistry and physical chemistry

Mathematics
Accession Number:
edscal.24576673
Database:
PASCAL Archive

Further Information

The optimal creation of a reduced space that effectively captures the long timescale dynamics of a non-linear molecular system over a range of frequencies is described. The technique builds on a previously developed subspace method based on linear constant projective transformation of the original full space. The present work attempts to propose transformation that are spatially dependent thereby leading to an effective subspace for better representing the dynamics of interests. The algorithm seeks out an optimal transformation consistent with desired low frequency motion in a rather general way. The method is demonstrated for a six-dimensional nonlinear system reduced to two-dimensions. Superior performance is found in evaluating ensemble-averaged classical dynamical properties.