2021
DOI: 10.48550/arxiv.2101.03155
|View full text |Cite
Preprint
|
Sign up to set email alerts
|

Achieving an Order of Magnitude Speed-up in Hybrid Functional and Plane Wave based Ab Initio Molecular Dynamics: Applications to Proton Transfer Reactions in Enzymes and in Solution

Abstract: Ab initio molecular dynamics (AIMD) with hybrid density functionals and plane wave basis is computationally expensive due to the high computational cost of exact exchange energy evaluation. Recently, we proposed a strategy to combine adaptively compressed exchange (ACE) operator formulation and multiple time step (MTS) integration scheme to reduce the computational cost significantly [J. Chem. Phys. 151, 151102 (2019)]. However, it was found that the construction of the ACE operator, which has to be done at le… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

0
0
0

Publication Types

Select...

Relationship

0
0

Authors

Journals

citations
Cited by 0 publications
references
References 90 publications
(139 reference statements)
0
0
0
Order By: Relevance

No citations

Set email alert for when this publication receives citations?