Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

2016 ◽  
Vol 144 (2) ◽  
pp. 024109 ◽  
Author(s):  
Christoph Riplinger ◽  
Peter Pinski ◽  
Ute Becker ◽  
Edward F. Valeev ◽  
Frank Neese
Keyword(s):  
Electronic Structure ◽  
Coupled Cluster ◽  
Linear Scaling ◽  
Natural Orbital ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Electronic Structure Methods

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

2015 ◽  
Vol 11 (4) ◽  
pp. 1525-1539 ◽  
Author(s):  
Dimitrios G. Liakos ◽  
Manuel Sparta ◽  
Manoj K. Kesharwani ◽  
Jan M. L. Martin ◽  
Frank Neese
Keyword(s):  
Coupled Cluster ◽  
Natural Orbital ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Local Pair

scholarly journals Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory

2020 ◽  
Vol 101 (16) ◽  
Author(s):  
Yang Gao ◽  
Qiming Sun ◽  
Jason M. Yu ◽  
Mario Motta ◽  
James McClain ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Nickel Oxide ◽  
Manganese Oxide ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory

scholarly journals Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory

2018 ◽  
Vol 14 (7) ◽  
pp. 3524-3531 ◽  
Author(s):  
Giovanni Bistoni ◽  
Iakov Polyak ◽  
Manuel Sparta ◽  
Walter Thiel ◽  
Frank Neese
Keyword(s):  
Coupled Cluster ◽  
Natural Orbital ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Reaction Barriers
Sign in / Sign up

Export Citation Format

Share Document