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Title
New horizons in computational chemistry software / Michael Filatov, Cheol H. Choi, Massimo Olivucci, editors ; with contributionsfrom Mario Barbatti [and more].
ISBN
9783031076589 (electronic bk.)
3031076583 (electronic bk.)
9783031076572
3031076575
Publication Details
Cham : Springer, 2022.
Language
English
Description
1 online resource (321 pages)
Item Number
10.1007/978-3-031-07658-9 doi
Call Number
QD39.3.E46
Dewey Decimal Classification
542/.85
Summary
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. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning and Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com
Access Note
Access limited to authorized users.
Source of Description
Online resource; title from PDF title page (SpringerLink, viewed July 13, 2022).
Series
Topics in current chemistry collections.
Technological advances in remote collaborations
MLatom 2: An Integrative Platform for Atomistic Machine Learning
Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes based on Reduced-Dimension Space
NAST: Nonadiabatic statistical theory package for predicting kinetics of spin-dependent processes
Evolution of the Automatic Rhodopsin Modeling (ARM) protocol
Coupled- and independent-trajectory approaches based on the exact factorization using the PyUNIxMD package
The Static-Dynamic-Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking
Ensemble Density Functional Theory of Neutral and Charged Excitations.
