How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method

Open Shell ◽

Divide And Conquer ◽

Linear Scaling ◽

A divide-and-conquer linear scaling three-dimensional fragment method for large scale electronic structure calculations

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/20/29/294203 ◽

2008 ◽

Vol 20 (29) ◽

pp. 294203 ◽

Cited By ~ 22

Author(s):

Zhengji Zhao ◽

Juan Meza ◽

Lin-Wang Wang

Keyword(s):

Electronic Structure ◽

Large Scale ◽

Three Dimensional ◽

Divide And Conquer ◽

Linear Scaling ◽

Fragment Method ◽

Large-Scale Electronic Structure Calculations Using Linear Scaling Methods

physica status solidi (b) ◽

10.1002/(sici)1521-3951(200001)217:1<231::aid-pssb231>3.0.co;2-i ◽

2000 ◽

Vol 217 (1) ◽

pp. 231-249 ◽

Cited By ~ 32

Author(s):

G. Galli

Keyword(s):

Electronic Structure ◽

Large Scale ◽

Linear Scaling ◽

Scaling Methods ◽

Parallel sparse matrix multiplication for linear scaling electronic structure calculations

Computer Physics Communications ◽

10.1016/s0010-4655(01)00164-3 ◽

2001 ◽

Vol 137 (2) ◽

pp. 255-273 ◽

Cited By ~ 38

Author(s):

D.R. Bowler ◽

T. Miyazaki ◽

M.J. Gillan

Keyword(s):

Electronic Structure ◽

Sparse Matrix ◽

Matrix Multiplication ◽

Linear Scaling ◽

Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations

The Journal of Chemical Physics ◽

10.1063/1.1607961 ◽

2003 ◽

Vol 119 (15) ◽

pp. 7651-7658 ◽

Cited By ~ 41

Author(s):

Xiaosong Li ◽

John M. Millam ◽

Gustavo E. Scuseria ◽

Michael J. Frisch ◽

H. Bernhard Schlegel

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Linear Scaling ◽

Direct Inversion ◽

Linear scaling electronic structure calculations and accurate statistical mechanics sampling with noisy forces

Physical Review B ◽

10.1103/physrevb.73.041105 ◽

2006 ◽

Vol 73 (4) ◽

Cited By ~ 31

Author(s):

Florian R. Krajewski ◽

Michele Parrinello

Keyword(s):

Electronic Structure ◽

Statistical Mechanics ◽

Linear Scaling ◽

Transforms for idempotency purification of density matrices in linear-scaling electronic-structure calculations

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00409-2 ◽

2001 ◽

Vol 340 (5-6) ◽

pp. 552-558 ◽

Cited By ~ 46

Author(s):

A. Holas

Keyword(s):

Electronic Structure ◽

Linear Scaling ◽

Density Matrices ◽

The potential, limitations, and challenges of divide and conquer quantum electronic structure calculations on energetic materials.

10.2172/1038199 ◽

2012 ◽

Author(s):

Jon R. Tucker ◽

Rudolph J. Magyar

Keyword(s):

Electronic Structure ◽

Energetic Materials ◽

Divide And Conquer ◽

Quantum Electronic ◽

Linear Scaling Methods for Electronic Structure Calculations

Encyclopedia of Computational Chemistry ◽

10.1002/0470845015.cla005m ◽

2002 ◽

Author(s):

Weitao Yang ◽

Jos�� M. P��rez-Jord��

Keyword(s):

Electronic Structure ◽

Linear Scaling ◽

Scaling Methods ◽

Linear-scaling three-dimensional fragment method for large-scale electronic structure calculations

Physical Review B ◽

10.1103/physrevb.77.165113 ◽

2008 ◽

Vol 77 (16) ◽

Cited By ~ 51

Author(s):

Lin-Wang Wang ◽

Zhengji Zhao ◽

Juan Meza

Keyword(s):

Electronic Structure ◽

Large Scale ◽

Three Dimensional ◽

Linear Scaling ◽

Fragment Method ◽

Bringing about matrix sparsity in linear-scaling electronic structure calculations

Journal of Computational Chemistry ◽

10.1002/jcc.21723 ◽

2011 ◽

Vol 32 (7) ◽

pp. 1411-1423 ◽

Cited By ~ 22

Author(s):

Emanuel H. Rubensson ◽

Elias Rudberg

Keyword(s):

Electronic Structure ◽

Linear Scaling ◽