Fragment-Based Restricted Active Space Configuration Interaction with Second-Order Corrections Embedded in Periodic Hartree–Fock Wave Function-Reference-Cited by-同舟云学术

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Fragment-Based Restricted Active Space Configuration Interaction with Second-Order Corrections Embedded in Periodic Hartree–Fock Wave Function

Published:2020-10-19 Issue:11 Volume:16 Page:7100-7108
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lin Hung-Hsuan¹^ORCID,Maschio Lorenzo²^ORCID,Kats Daniel³^ORCID,Usvyat Denis⁴,Heine Thomas¹^ORCID

Affiliation:

1. Theoretische Chemie, Technische Universität Dresden, Dresden, Germany

2. Dipartimento di Chimica, Università di Torino, Torino, Italy

3. Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany

4. Institut für Chemie, Humboldt-Universität zu Berlin, Berlin, Germany

Funder

Deutsche Forschungsgemeinschaft

Max-Planck-Gesellschaft

Volkswagen Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00576

Reference66 articles.

1. Insights into Current Limitations of Density Functional Theory

2. Challenges for Density Functional Theory

3. Molecular models in ab initio studies of solids and surfaces: from ionic crystals and semiconductors to catalysts

4. Frozen density functional approach for ab initio calculations of solvated molecules

5. Theory of chemisorption and reactions on metal surfaces

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