FROM QUANTUM TO CLASSICAL MOLECULAR DYNAMICS
Subtitle: reduced models and numerical analysis
Publisher: EUROPEAN MATHEMATICAL SOC.
Place of publication: [Place of publication not identified]
Language: eng
ISBN-13: 9783037195673
Subjects: Molecular dynamics; Mathematical models; Quantum theory; Mathematics; Numerical analysis; Schrödinger equation; Dynamique moléculaire; Modèles mathématiques; Théorie quantique; Mathématiques; Analyse numérique; Équation de Schrödinger; Quantum physics (quantum mechanics)
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 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.