Publication

Data for: On the single-Hessian Gaussian wavepacket dynamics

2026

Abstract

Data for publication: D. Barbiero, J. J. L. Vanicek, On the single-Hessian Gaussian wavepacket dynamics.

Contains data for all figures of the abovementioned publication, including simulated photoelectron spectrum of difluorocarbene anion, simulated absorption spectrum of methylamine, numerical analysis of the geometric properties of single-Hessian Gaussian wavepacket dynamics, and numerical analysis of the geometric integrators developed for the single-Hessian Gaussian wavepacket dynamics.

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2026

Abstract

Data for publication: D. Barbiero, J. J. L. Vanicek, On the single-Hessian Gaussian wavepacket dynamics.

Official source

Related concepts (7)

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.

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.

Numerical stability

In the mathematical subfield of numerical analysis, numerical stability is a generally desirable property of numerical algorithms. The precise definition of stability depends on the context. One is numerical linear algebra and the other is algorithms for solving ordinary and partial differential equations by discrete approximation. In numerical linear algebra, the principal concern is instabilities caused by proximity to singularities of various kinds, such as very small or nearly colliding eigenvalues.

Related publications (10)

Data for: On the single-Hessian Gaussian wavepacket dynamics

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On the single-Hessian Gaussian wavepacket dynamics

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