Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding-Reference-Cited by-同舟云学术

Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding

Author:

Dawson William¹^ORCID,Mohr Stephan²^ORCID,Ratcliff Laura E.³^ORCID,Nakajima Takahito¹^ORCID,Genovese Luigi⁴⁵

Affiliation:

1. RIKEN Center for Computational Science, Kobe 650-0047, Japan

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

3. Department of Materials, Imperial College London, London SW7 2AZ, United Kingdom

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

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

Funder

Engineering and Physical Sciences Research Council

H2020 Leadership in Enabling and Industrial Technologies

RIKEN

H2020 Research Infrastructures

Commissariat ? l'?nergie Atomique et aux ?nergies Alternatives

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

Reference89 articles.

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