Stochastic embedding DFT: Theory and application to p-nitroaniline in water-Reference-Cited by-同舟云学术

Stochastic embedding DFT: Theory and application to p-nitroaniline in water

Published:2019-11-07 Issue:17 Volume:151 Page:174115
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Li Wenfei¹,Chen Ming²,Rabani Eran²^ORCID,Baer Roi³^ORCID,Neuhauser Daniel¹^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, USA

2. Department of Chemistry, University of California and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

3. Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel

Funder

National Science Foundation

U.S. Department of Energy

United States-Israel Binational Science Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.5110226

Reference32 articles.

1. Orbital-free density functional theory for materials research

2. Orbital-free density functional theory implementation with the projector augmented-wave method

3. Linear-scaling quantum mechanical calculations of biological molecules: The divide-and-conquer approach

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

5. Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

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