Treffer: On analytical derivatives for geometry optimization in the polarizable continuum model
Title:
On analytical derivatives for geometry optimization in the polarizable continuum model
Authors:
Source:
Journal of mathematical chemistry. 49(9):1928-1936
Publisher Information:
Heidelberg: Springer, 2011.
Publication Year:
2011
Physical Description:
print, 17 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, Chimie mathématique, Mathematical chemistry, Química matemática, Dérivée, Derivative, Derivada, Electrostatique, Electrostatics, Electroestática, Energie, Energy, Energía, Equation intégrale frontière, Boundary integral equations, Forme, Shape, Forma, Géométrie analytique, Analytic geometry, Geometría analítica, Méthode optimisation, Optimization method, Método optimización, Optimisation, Optimization, Optimización, Représentation, Representation, Representación, 49K40, 49XX, 65K10, 65Kxx, Polarizable continuum model, Shape derivative
Document Type:
Fachzeitschrift
Article
File Description:
text
Language:
English
Author Affiliations:
Mathematisches Institut, Universitat Basel, Rheinsprung 21, 4051 Basel, Switzerland
ISSN:
0259-9791
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
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
Mathematics
Accession Number:
edscal.24576666
Database:
PASCAL Archive
Weitere Informationen
The present paper is dedicated to the analytical computation of shape derivatives in the polarizable continuum model. We derive expressions for the interaction energy's sensitivity with respect to variations of the cavity's shape by means of the Hadamard representation of the shape gradient. In particular, by using the adjoint approach, the shape gradient depends only on two solutions of the underlying electrostatic problem. We further formulate boundary integral equations to compute the involved quantities.