| 书目名称 | New Horizons in Computational Chemistry Software |
| 编辑 | Michael Filatov,Cheol H. Choi,Massimo Olivucci |
| 视频video | |
| 概述 | Provides comprehensive review of the current computational chemistry software.Introduces modularity as a tool for designing new computational chemistry software.Gives overview of emerging computationa |
| 丛书名称 | Topics in Current Chemistry Collections |
| 图书封面 |  |
| 描述 | This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. |
| 出版日期 | Book 2022 |
| 关键词 | Computational Chemistry; Electronic Structure Methods; Non-Adiabatic Molecular Dynamics; Machine Learni |
| 版次 | 1 |
| doi | https://doi.org/10.1007/978-3-031-07658-9 |
| isbn_softcover | 978-3-031-07660-2 |
| isbn_ebook | 978-3-031-07658-9Series ISSN 2367-4067 Series E-ISSN 2367-4075 |
| issn_series | 2367-4067 |
| copyright | The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Switzerl |
发表于 2025-3-21 17:31:29
