Premium
Cover Image, Volume 36, Issue 26
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24187
Subject(s) - cover (algebra) , momentum (technical analysis) , ab initio , electron , image (mathematics) , computer science , position and momentum space , series (stratigraphy) , physics , crystallography , algorithm , combinatorics , chemistry , mathematics , artificial intelligence , quantum mechanics , geology , mechanical engineering , paleontology , finance , engineering , economics
On page 1940 (DOI: 10.1002/jcc.24033 ), Silvia Casassa, Alessandro Erba, Jacopo Baima, and Roberto Orlando present a parallel implementation of a series of algorithms for the analysis of the electron density (both in position and momentum spaces) of large molecular and periodic systems, as obtained from ab initio calculations with the CRYSTAL14 program. Bader's topological analysis, electron charge and momentum densities, electrostatic potential, X‐ray structure factors, and directional Compton profiles are among the properties which can be computed at reduced wall‐clock time by exploiting the high speed‐up due to parallelization over orbital‐shell pairs. The crystallized Crambin protein (containing as many as 1284 atoms per unit cell) is taken as a test‐case.