دورية أكاديمية
Theory of moment propagation for quantum dynamics in single-particle description.
| العنوان: | Theory of moment propagation for quantum dynamics in single-particle description. |
|---|---|
| المؤلفون: | Boyer, Nicholas J., Shepard, Christopher, Zhou, Ruiyi, Xu, Jianhang, Kanai, Yosuke |
| المصدر: | Journal of Chemical Physics; 2/14/2024, Vol. 160 Issue 6, p1-20, 20p |
| مصطلحات موضوعية: | QUANTUM theory, TIME-dependent density functional theory, MOLECULAR dynamics, WAVE functions |
| مستخلص: | We present a novel theoretical formulation for performing quantum dynamics in terms of moments within the single-particle description. By expressing the quantum dynamics in terms of increasing orders of moments, instead of single-particle wave functions as generally done in time-dependent density functional theory, we describe an approach for reducing the high computational cost of simulating the quantum dynamics. The equation of motion is given for the moments by deriving analytical expressions for the first-order and second-order time derivatives of the moments, and a numerical scheme is developed for performing quantum dynamics by expanding the moments in the Taylor series as done in classical molecular dynamics simulations. We propose a few numerical approaches using this theoretical formalism on a simple one-dimensional model system, for which an analytically exact solution can be derived. The application of the approaches to an anharmonic system is also discussed to illustrate their generality. We also discuss the use of an artificial neural network model to circumvent the numerical evaluation of the second-order time derivatives of the moments, as analogously done in the context of classical molecular dynamics simulations. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| قاعدة البيانات: | Complementary Index |
Find this article in full text from Scitation. كن أول من يترك تعليقا!