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

From Quantum to Classical Molecular Dynamics: Reduced Models and Numerical Analysis
ISBN-10
3037190671
ISBN-13
9783037190678
Category
Many-body problem
Pages
164
Language
English
Published
2008
Publisher
European Mathematical Society
Author
Christian Lubich

Description

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 Schrodinger 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.

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