A new freely-downloadable hands-on density-functional theory workbook using a freely-downloadable version of deMon2k-Reference-Cited by-同舟云学术

A new freely-downloadable hands-on density-functional theory workbook using a freely-downloadable version of deMon2k

Published:2023-02-24 Issue:3 Volume:95 Page:213-223
ISSN:0033-4545
Container-title:Pure and Applied Chemistry
language:en
Short-container-title:

Author:

Oozeer Nabila B.¹,Ponra Abraham²,Etindele Anne Justine³,Casida Mark E.¹

Affiliation:

1. Département de Chimie Moléculaire (DCM, UMR CNRS/UGA 5250), Laboratoire de Spectrométrie, Interactions et Chimie théorique (SITh), Institut de Chimie Moléculaire de Grenoble (ICMG, FR2607) , Université Grenoble Alpes (UGA) , 301 rue de la Chimie, BP 53 , F-38041 Grenoble Cedex 9 , France

2. University of Maroua , Maroua , Cameroon

3. Higher Teachers Training College , University of Yaounde I , P.O. Box 47 , Yaounde , Cameroon

Abstract

Abstract A hands-on workbook for density-functional theory (DFT) has been developed that can be used to provide practical teaching for students at the Masters or advanced undergraduate level that is free, can be used on a student’s own personal computer, and complements formal course work. The workbook is also very much intended to encourage students to explore program options, discover theory limitations, puzzle out what to do when the program does not work as expected, and to help students transition to thinking and using quantum chemistry programs as a researcher might do. After describing the structure of the workbook, we describe how the workbook has been used thus far as a teaching tool and as a useful step towards research-level problems.

Publisher

Walter de Gruyter GmbH

Subject

General Chemical Engineering,General Chemistry

Link

https://www.degruyter.com/document/doi/10.1515/pac-2022-1109/pdf

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