Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis-Reference-Cited by-同舟云学术

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

Published:2017-08-03 Issue:9 Volume:13 Page:4079-4088
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mohr Stephan¹^ORCID,Masella Michel²,Ratcliff Laura E.³,Genovese Luigi⁴⁵

Affiliation:

1. Barcelona Supercomputing Center (BSC), 08034 Barcelona, Spain

2. Laboratoire de Biologie Structurale et Radiologie, Service de Bioénergétique, Biologie Structurale et Mécanisme, Institut de Biologie et de Technologie de Saclay, CEA Saclay, F-91191 Gif-sur-Yvette Cedex, France

3. Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, United States

4. Université Grenoble Alpes, INAC-MEM, L_Sim, F-38000 Grenoble, France

5. CEA, INAC-MEM, L_Sim, F-38000 Grenoble, France

Funder

U.S. Department of Energy

European Commission

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00291

Reference59 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. Challenges in large scale quantum mechanical calculations

4. Fragmentation Methods: A Route to Accurate Calculations on Large Systems

5. Energy-Based Molecular Fragmentation Methods

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