eQE: An open‐source density functional embedding theory code for the condensed phase-Reference-Cited by-同舟云学术

eQE: An open‐source density functional embedding theory code for the condensed phase

Published:2017-05-26 Issue:16 Volume:117 Page:
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Genova Alessandro¹,Ceresoli Davide¹²,Krishtal Alisa¹,Andreussi Oliviero³,DiStasio Robert A.⁴,Pavanello Michele¹^ORCID

Affiliation:

1. Department of ChemistryRutgers UniversityNewark New Jersey07102

2. Istituto di Scienze e Tecnologie Molecolari CNR c/o Dipartimento di Chimica, Università degli studi di Milano, via Golgi 19, 20133Milano Italy

3. Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL)Institute of Computational Studies, École Polytechnique Fédérale de LausanneStation 12LausanneCH‐1015 Switzerland

4. Department of Chemistry and Chemical BiologyCornell UniversityIthaca New York14853

Funder

American Chemical Society Petroleum Research Fund

Argonne National Laboratory

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.25401

Reference70 articles.

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2. Perspective on density functional theory

3. An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units

4. \mathcal{O}(N) methods in electronic structure calculations

5. Accurate and efficient linear scaling DFT calculations with universal applicability

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