Lecture

Nonadiabatic Dynamics: Quantum-Classical Methods

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Description

This lecture covers nonadiabatic semiclassical dynamics, focusing on potential energy surfaces, Born-Oppenheimer approximation, nonadiabatic representations, simulating nonadiabatic dynamics, and semiclassical approximations. It also discusses the Herman-Kluk initial value representation, real and imaginary time path integrals, and mixed quantum-classical methods.

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Related concepts (15)

Line integral

In mathematics, a line integral is an integral where the function to be integrated is evaluated along a curve. The terms path integral, curve integral, and curvilinear integral are also used; contour integral is used as well, although that is typically reserved for line integrals in the complex plane. The function to be integrated may be a scalar field or a vector field. The value of the line integral is the sum of values of the field at all points on the curve, weighted by some scalar function on the curve (commonly arc length or, for a vector field, the scalar product of the vector field with a differential vector in the curve).

Integral

In mathematics, an integral is the continuous analog of a sum, which is used to calculate areas, volumes, and their generalizations. Integration, the process of computing an integral, is one of the two fundamental operations of calculus, the other being differentiation. Integration started as a method to solve problems in mathematics and physics, such as finding the area under a curve, or determining displacement from velocity. Today integration is used in a wide variety of scientific fields.

Potential energy surface

A potential energy surface (PES) describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the positions of the atoms. The surface might define the energy as a function of one or more coordinates; if there is only one coordinate, the surface is called a potential energy curve or . An example is the Morse/Long-range potential. It is helpful to use the analogy of a landscape: for a system with two degrees of freedom (e.g.

Quantum chemistry

Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.

Cauchy's integral theorem

In mathematics, the Cauchy integral theorem (also known as the Cauchy–Goursat theorem) in complex analysis, named after Augustin-Louis Cauchy (and Édouard Goursat), is an important statement about line integrals for holomorphic functions in the complex plane. Essentially, it says that if is holomorphic in a simply connected domain Ω, then for any simply closed contour in Ω, that contour integral is zero.

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