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Lecture

Numerical Methods for Schrödinger Equation

In course

CH-453: Molecular quantum dynamics

The course covers several exact, approximate, and numerical methods to solve the time-dependent molecular Schrödinger equation, and applications including calculations of molecular electronic spectra. More advanced topics include introduction to the semicl ...

Description

This lecture covers numerical methods to solve the time-dependent Schrödinger equation, starting with the representation of wave functions on a grid with n points and discussing the common idiom change of representation via Fourier transform. It also delves into the split-operator algorithm, second-order methods, and the Crank-Nicolson method for approximating the solution. The instructor emphasizes the importance of accurate discretization and provides insights into the algorithmic details and mathematical foundations behind these numerical techniques.

Instructor

Jiri Vanicek

Official source

Ontological neighbourhood

Mathematics

Analysis: Numerical analysis

Related concepts (32)

Numerical methods for ordinary differential equations

Numerical methods for ordinary differential equations are methods used to find numerical approximations to the solutions of ordinary differential equations (ODEs). Their use is also known as "numerical integration", although this term can also refer to the computation of integrals. Many differential equations cannot be solved exactly. For practical purposes, however – such as in engineering – a numeric approximation to the solution is often sufficient. The algorithms studied here can be used to compute such an approximation.

Numerical analysis

Numerical analysis is the study of algorithms that use numerical approximation (as opposed to symbolic manipulations) for the problems of mathematical analysis (as distinguished from discrete mathematics). It is the study of numerical methods that attempt at finding approximate solutions of problems rather than the exact ones. Numerical analysis finds application in all fields of engineering and the physical sciences, and in the 21st century also the life and social sciences, medicine, business and even the arts.

Fourier transform

In physics and mathematics, the Fourier transform (FT) is a transform that converts a function into a form that describes the frequencies present in the original function. The output of the transform is a complex-valued function of frequency. The term Fourier transform refers to both this complex-valued function and the mathematical operation. When a distinction needs to be made the Fourier transform is sometimes called the frequency domain representation of the original function.

Euler method

In mathematics and computational science, the Euler method (also called the forward Euler method) is a first-order numerical procedure for solving ordinary differential equations (ODEs) with a given initial value. It is the most basic explicit method for numerical integration of ordinary differential equations and is the simplest Runge–Kutta method. The Euler method is named after Leonhard Euler, who first proposed it in his book Institutionum calculi integralis (published 1768–1870).

Numerical integration

In analysis, numerical integration comprises a broad family of algorithms for calculating the numerical value of a definite integral, and by extension, the term is also sometimes used to describe the numerical solution of differential equations. This article focuses on calculation of definite integrals. The term numerical quadrature (often abbreviated to quadrature) is more or less a synonym for numerical integration, especially as applied to one-dimensional integrals.

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