Quantum descriptors for biological macromolecules from linear-scaling electronic structure methods

Quantum Mechanical Treatment of Biological Macromolecules in Solution Using Linear-Scaling Electronic Structure Methods

Physical Review Letters ◽

10.1103/physrevlett.80.5011 ◽

1998 ◽

Vol 80 (22) ◽

pp. 5011-5014 ◽

Cited By ~ 47

Author(s):

Darrin M. York ◽

Tai-Sung Lee ◽

Weitao Yang

Keyword(s):

Electronic Structure ◽

Mechanical Treatment ◽

Quantum Mechanical ◽

Linear Scaling ◽

Biological Macromolecules ◽

Quantum Mechanical Treatment ◽

SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

10.1063/1.4979993 ◽

2017 ◽

Vol 146 (17) ◽

pp. 174108 ◽

Cited By ~ 63

Author(s):

Fabijan Pavošević ◽

Chong Peng ◽

Peter Pinski ◽

Christoph Riplinger ◽

Frank Neese ◽

...

Keyword(s):

Electronic Structure ◽

Cluster Method ◽

Coupled Cluster ◽

Linear Scaling ◽

Coupled Cluster Method ◽

Natural Orbitals ◽

Electronic Structure Methods ◽

Explicitly Correlated

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

10.1063/1.4939030 ◽

2016 ◽

Vol 144 (2) ◽

pp. 024109 ◽

Cited By ~ 336

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 ◽

Scalable fault tolerant algorithms for linear-scaling coupled-cluster electronic structure methods.

10.2172/920444 ◽

2004 ◽

Author(s):

Matthew L. Leininger ◽

Ida Marie B. Nielsen ◽

Curtis L. Janssen

Keyword(s):

Electronic Structure ◽

Fault Tolerant ◽

Coupled Cluster ◽

Linear Scaling ◽

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

10.1063/1.4942769 ◽

2016 ◽

Vol 144 (9) ◽

pp. 094111 ◽

Cited By ~ 81

Author(s):

Yang Guo ◽

Kantharuban Sivalingam ◽

Edward F. Valeev ◽

Frank Neese

Keyword(s):

Perturbation Theory ◽

Electronic Structure ◽

Linear Scaling ◽

Natural Orbital ◽

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

Application of Linear-Scaling Electronic Structure Methods to the Study of Polarization of Proteins and DNA in Solution

10.1021/bk-1998-0712.ch018 ◽

1998 ◽

pp. 275-287 ◽

Cited By ~ 2

Author(s):

Darrin M. York

Keyword(s):

Electronic Structure ◽

Linear Scaling ◽

Challenges and Advances in Computational Chemistry and Physics - Linear-Scaling Techniques in Computational Chemistry and Physics ◽

Some Thoughts on the Scope of Linear Scaling Self-Consistent Field Electronic Structure Methods

10.1007/978-90-481-2853-2_11 ◽

2011 ◽

pp. 227-261 ◽

Cited By ~ 4

Author(s):

Frank Neese

Keyword(s):

Electronic Structure ◽

Linear Scaling ◽

Consistent Field ◽

Self Consistent ◽

Electronic Structure Methods ◽

Self Consistent Field

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals

10.1063/1.4945444 ◽

2016 ◽

Vol 144 (14) ◽

pp. 144109 ◽

Cited By ~ 57

Author(s):

Fabijan Pavošević ◽

Peter Pinski ◽

Christoph Riplinger ◽

Frank Neese ◽

Edward F. Valeev

Keyword(s):

Electronic Structure ◽

Second Order ◽

Linear Scaling ◽

Natural Orbitals ◽

Electronic Structure Methods ◽

Explicitly Correlated

Linear Scaling Electronic Structure Methods with Periodic Boundary Conditions

10.2172/927091 ◽

2008 ◽

Author(s):

Gustavo E. Scuseria

Keyword(s):

Electronic Structure ◽

Boundary Conditions ◽

Periodic Boundary ◽

Periodic Boundary Conditions ◽

Linear Scaling ◽

Linear scaling electronic structure methods in chemistry and physics

Computing in Science & Engineering ◽

10.1109/mcise.2003.1208637 ◽

2003 ◽

Vol 5 (4) ◽

pp. 14-21 ◽

Cited By ~ 71

Author(s):

S. Goedecker ◽

G.E. Scuseria

Keyword(s):

Electronic Structure ◽

Linear Scaling ◽