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From Quantum to Classical Molecular Dynamics: Reduced Models and Numerical Analysis
Zurich Lectures in Advanced Mathematics

Christian Lubich (University of Tübingen, Germany)

From Quantum to Classical Molecular Dynamics: Reduced Models and Numerical Analysis

ISBN print 978-3-03719-067-8, ISBN online 978-3-03719-567-3
DOI 10.4171/067
September 2008, 153 pages, softcover, 17.0 x 24.0 cm.
32.00 Euro

Quantum dynamics of molecules poses a variety of computational challenges that are presently at the forefront of research efforts in numerical analysis in a number of application areas: high-dimensional partial differential equations, multiple scales, highly oscillatory solutions, and geometric structures such as symplecticity and reversibility that are favourably preserved in discretizations.

This text addresses such problems in quantum mechanics from the viewpoint of numerical analysis, illustrating them to a large extent on intermediate models between the Schrödinger equation of full many-body quantum dynamics and the Newtonian equations of classical molecular dynamics. The fruitful interplay between quantum dynamics and numerical analysis is emphasized.

Keywords: Quantum dynamics, Schrödinger equation, model reduction, numerical methods


Further Information

Review in MR 2474331 (2010e:81268)

Review in Zentralblatt MATH 1160.81001

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