Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation

2011 ◽  
Vol 7 (9) ◽  
pp. 2818-2830 ◽  
Author(s):  
Lorenzo Maschio
Keyword(s):  
Parallel Implementation ◽  
Periodic Systems ◽  
Density Fitting

scholarly journals Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems

2011 ◽  
Vol 467 (2131) ◽  
pp. 2112-2126 ◽  
Author(s):  
I. J. Bush ◽  
S. Tomić ◽  
B. G. Searle ◽  
G. Mallia ◽  
C. L. Bailey ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Parallel Implementation ◽  
Computer Hardware ◽  
Parallel Computer ◽  
Massively Parallel ◽  
Periodic Systems ◽  
Atomic Orbitals ◽  
Development Plans ◽  
Structure Calculations

CRYSTAL is an ab initio electronic structure program, based on the linear combination of atomic orbitals, for periodic systems. This paper concerns the ability of CRYSTAL to exploit massively parallel computer hardware. A brief review of the theory, numerical implementations and parallel solutions will be given and some of the functionalities and capabilities highlighted. Some features that are unique to CRYSTAL will be described and development plans outlined.

scholarly journals Efficient evaluation of exact exchange for periodic systems via concentric atomic density fitting

2020 ◽  
Vol 153 (12) ◽  
pp. 124116
Author(s):  
Xiao Wang ◽  
Cannada A. Lewis ◽  
Edward F. Valeev
Keyword(s):  
Atomic Density ◽  
Periodic Systems ◽  
Density Fitting ◽  
Exact Exchange
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