From Quantum to Classical Molecular Dynamics: Reduced Models and Numerical Analysis [electronic resource] / Christian Lubich
Material type:
TextSeries: Zurich Lectures in Advanced Mathematics (ZLAM)Publisher: Zuerich, Switzerland : European Mathematical Society Publishing House, 2008Description: 1 online resource (153 pages)Content type: text Media type: computer Carrier type: online resourceISBN: 9783037195673Subject(s): Numerical analysis | Quantum physics (quantum mechanics) | Numerical analysis | Quantum theoryOther classification: 65-xx | 81-xx Online resources: Click here to access online | cover image Summary: 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.
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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.
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