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          Institute: MPI für Polymerforschung     Collection: MPI Polymerforschung     Display Documents

ID: 50192.0, MPI für Polymerforschung / MPI Polymerforschung
Advances in Density Functional Based Modelling Techniques: Recent Extensions of the Car-Parrinello Approach
Authors:Sebastiani, Daniel; Rothlisberger, U.
Place of Publication:Weinheim
Date of Publication (YYYY-MM-DD):2003
Title of Book:Quantum Medicinal Chemistry
Start Page:5
End Page:39
Full Name of Book-Editor(s):Carloni, Paolo; Alber, Frank
Title of Series:Methods and Principles in Medicinal Chemistry
Full Name(s) of Series Editor(s):Mannhold, R.; Kubiny, H.; Folkers, G.
Review Status:not specified
Audience:Not Specified
Abstract / Description:During the last decade, Density Functional Theory (DFT) based approaches have advanced to the most prominent among first-principles quantum chemical methods. As computationally affordable tools to treat fairly extended systems at the correlated level, they are also of special interest for applications in Medicinal Chemistry (as demonstrated in the Chapters by Rovira, Raber at al. and Cavalli et al. in this book). Several excellent text books and reviews are available as introduction to the basic theory, and to the various flavors of its practical realization (in terms of different approximations for the exchange-correlation functional). The actual performance of these different approximations for diverse chemical and biological systems has been evaluated in a number of contributions. In this Chapter, we will focus on one particular, recently developed DFT-based approach, namely on first-principles (Car-Parrinello) molecular dynamics (CP-MD) and its latest advancements into a mixed quantum mechanical/molecular mechanical (QM/MM) scheme combined with the calculation of various response properties within DFT Perturbation Theory (DFTPT) and Time-Dependent DFT theory (TDDFT).
External Publication Status:published
Document Type:InBook
Affiliations:MPI für Polymerforschung
External Affiliations:Institute of Molecular and Biological Chemistry, Swiss Federal Institute of Technology, EPFL, CH-1015 Lausanne, Switzerland.
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