Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree–Fock

Published:2018-05-09 Issue:5 Volume:4 Page:559-566
ISSN:2374-7943
Container-title:ACS Central Science
language:en
Short-container-title:ACS Cent. Sci.

Author:

Tamayo-Mendoza Teresa¹,Kreisbeck Christoph¹,Lindh Roland²^ORCID,Aspuru-Guzik Alán¹³^ORCID

Affiliation:

1. Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, United States

2. Department of Chemistry-Ångström, The Theoretical Chemistry Programme, Uppsala Center for Computational Chemistry, UC3, Uppsala University, Box 518, 751 20, Uppsala, Sweden

3. Canadian Institute for Advanced Research, Toronto, Ontario M5G 1Z8, Canada

Funder

Vetenskapsr?det

Consejo Nacional de Ciencia y Tecnolog?a

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acscentsci.7b00586

Reference78 articles.

1. Evaluating Derivatives

2. Getting Started with ADOL-C

3. Adifor 2.0: automatic differentiation of Fortran 77 programs

4. ADIC: an extensible automatic differentiation tool for ANSI-C

Cited by 66 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Classical density functional theory in three dimensions with GPU-accelerated automatic differentiation: Computational performance analysis using the example of adsorption in covalent-organic frameworks;Chemical Engineering Science;2024-10

2. Leveraging normalizing flows for orbital-free density functional theory;Machine Learning: Science and Technology;2024-09-01

3. A differentiable quantum phase estimation algorithm;Quantum Science and Technology;2024-08-13

4. dxtb—An efficient and fully differentiable framework for extended tight-binding;The Journal of Chemical Physics;2024-08-09

5. Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics;The Journal of Chemical Physics;2024-07-01