On analytical derivatives for geometry optimization in the polarizable continuum model

DOI10.1007/S10910-011-9865-9zbMATH Open1304.82073OpenAlexW2037824723MaRDI QIDQ652707FDOQ652707

Authors: H. Harbrecht 

Publication date: 15 December 2011

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: http://doc.rero.ch/record/310114/files/10910_2011_Article_9865.pdf

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zbMATH Keywords

boundary integral equationsshape derivativepolarizable continuum model

Mathematics Subject Classification ID

Statistical mechanics of liquids (82D15) Topological methods for optimization problems in solid mechanics (74P15)

Cites Work

• Title not available (Why is that?)
• Boundary element methods
• Identification of a discontinuous source in the heat equation
• Differentiation with Respect to the Domain in Boundary Value Problems
• Title not available (Why is that?)
• The determination of a discontinuity in a conductivity from a single boundary measurement
• New applications of integral equations methods for solvation continuum models: Ionic solutions and liquid crystals
• The free boundary of a flow in a porous body heated from its boundary

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• Optimization of current carrying multicables
• Analytic second-order energy derivatives in natural orbital functional theory

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