Numerical quantum dynamics

MaRDI QIDQ2784575zbMATH OpenFDO

Authors Wolfgang Schweizer

Publication date 23 April 2002

zbMATH Keywords

finite differencesHartree-Fock and density functional theoryinitial value problemslinear algebra routinesnumerical methodsquantum mechanicsquantum Monte Carlo methodsRayleigh-Ritz variational principlevirial theorem

Mathematics Subject Classification ID

Applications to the sciences (65Z05) Introductory exposition (textbooks, tutorial papers, etc.) pertaining to quantum theory (81-01) Computational methods for problems pertaining to quantum theory (81-08) General mathematical topics and methods in quantum theory (81Qxx)

Review text

It is an indisputable fact that computational physics has become one of the fundamental disciplines in physical science. In this book the author concentrates on numerical quantum methods adequate mainly for small computer systems.NEWLINENEWLINENEWLINEThe book consists of eight chapters. Chapter 1 formalizes some of the ideas of quantum mechanics and introduces the notation used throughout the book. The Dirac description is briefly discussed; angular momentum, the Euler angles and the Wigner rotation function are introduced. The motion of wave packets and some comments about the discretization of the time propagator can also be found here. Chapter 2 is devoted to the discussion of integrability and separability, contains a list of all coordinate systems for which the three-dimensional Schrödinger equation could be separable.NEWLINENEWLINENEWLINEChapters 3 and 4 revisit approximation techniques. Starting with Schrödinger perturbation theory other topics covered are Rayleigh-Ritz variational principle, linear algebra routines, Hartree-Fock and density functional theory, virial theorem and quantum Monte Carlo methods.NEWLINENEWLINENEWLINEChapter 5 contains finite differences and initial value problems for ordinary differential equations. Central in this chapter is the discretization of the uni-dimensional time-dependent Schrödinger equation in the space and time variable.NEWLINENEWLINENEWLINEThe theory of discrete variables is the subject of Chapter 6. Orthogonal polynomials are discussed and the computation of their nodes are explained. Chapter 7 is devoted to the discussion of finite elements. The final chapter contains a list of useful sources for software.NEWLINENEWLINENEWLINEThe book is very useful to graduate students and researchers who look for computational methods in quantum dynamics.

Recommendations

• Computational Physics
• Computational Physics
• Computational physics. Simulation of classical and quantum systems
• Mathematical methods in quantum chemistry. An introduction
• Computational strong-field quantum dynamics. Intense light-matter interactions

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• A Numerical Study of Quantum Decoherence
• Dynamical structure factors of dynamical quantum simulators
• Computation of atomic and molecular processes. Introducing the ATOM-M software suite. Translated from the Russian
• Large-Scale Scientific Computing
• Numerical investigation of quasilinearization method in quantum mechanics
• Detecting unstable periodic orbits of nonlinear mappings by a novel quantum-behaved particle swarm optimization non-Lyapunov way
• Introduction to time-dependent quantum mechanics with Python
• Highly precise solutions of the one-dimensional Schrödinger equation with an arbitrary potential
• Numerical bootstrap in quantum mechanics

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