QMol-grid：用于原子和分子系统量子力学模拟的 MATLAB 软件包

IF 2.4 4区计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING SoftwareX Pub Date : 2024-11-14 DOI:10.1016/j.softx.2024.101968

François Mauger , Cristel Chandre

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引用次数: 0

摘要

QMol-grid 软件包提供了一套在原子和分子系统中进行量子力学模拟的例程，目前在一个空间维度上实现。它支持薛定谔方程、密度泛函理论和哈特里-福克理论水平的基态和激发态计算，以及使用交映分裂方案的无场和场驱动时变薛定谔方程（TDSE）和实时时变密度泛函理论（TDDFT）的传播器。该软件包使用 MATLAB 的面向对象功能和处理类编写。它旨在方便在 MATLAB 环境中访问波函数（TDSE）和 Kohn-Sham 轨道（TDDFT）。

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QMol-grid : A MATLAB package for quantum-mechanical simulations in atomic and molecular systems

The QMol-grid package provides a suite of routines for performing quantum-mechanical simulations in atomic and molecular systems, currently implemented in one spatial dimension. It supports ground- and excited-state calculations for the Schrödinger equation, density-functional theory, and Hartree–Fock levels of theory as well as propagators for field-free and field-driven time-dependent Schrödinger equation (TDSE) and real-time time-dependent density-functional theory (TDDFT), using symplectic-split schemes. The package is written using MATLAB’s object-oriented features and handle classes. It is designed to facilitate access to the wave function(s) (TDSE) and the Kohn–Sham orbitals (TDDFT) within MATLAB’s environment.

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来源期刊

SoftwareX COMPUTER SCIENCE, SOFTWARE ENGINEERING-

CiteScore

5.50

自引率

2.90%

发文量

184

审稿时长

9 weeks

期刊介绍： SoftwareX aims to acknowledge the impact of software on today''s research practice, and on new scientific discoveries in almost all research domains. SoftwareX also aims to stress the importance of the software developers who are, in part, responsible for this impact. To this end, SoftwareX aims to support publication of research software in such a way that: The software is given a stamp of scientific relevance, and provided with a peer-reviewed recognition of scientific impact; The software developers are given the credits they deserve; The software is citable, allowing traditional metrics of scientific excellence to apply; The academic career paths of software developers are supported rather than hindered; The software is publicly available for inspection, validation, and re-use. Above all, SoftwareX aims to inform researchers about software applications, tools and libraries with a (proven) potential to impact the process of scientific discovery in various domains. The journal is multidisciplinary and accepts submissions from within and across subject domains such as those represented within the broad thematic areas below: Mathematical and Physical Sciences; Environmental Sciences; Medical and Biological Sciences; Humanities, Arts and Social Sciences. Originating from these broad thematic areas, the journal also welcomes submissions of software that works in cross cutting thematic areas, such as citizen science, cybersecurity, digital economy, energy, global resource stewardship, health and wellbeing, etcetera. SoftwareX specifically aims to accept submissions representing domain-independent software that may impact more than one research domain.