Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method-Reference-Cited by-同舟云学术

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Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

Published:2016-10-27 Issue:11 Volume:12 Page:5367-5378
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Melander Marko¹,Jónsson Elvar Ö.²,Mortensen Jens J.³,Vegge Tejs¹,García Lastra Juan Maria¹

Affiliation:

1. Department of Energy Conversion and Storage, Technical University of Denmark, DK-4000 Roskilde, Denmark

2. COMP, Applied Physics Department, Aalto University FI-00076 Aalto, Espoo, Finland

3. Department of Physics, Center for Atomic-scale Materials Design, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark

Funder

Villum Fonden

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00815

Reference64 articles.

1. Insights into Current Limitations of Density Functional Theory

2. On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I

3. Electron transfers in chemistry and biology

4. THEORY OF HOMOGENEOUS AND HETEROGENEOUS ELECTRONIC PROCESSES IN LIQUIDS

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