Absolute-energy-minimum principles for linear-scaling electronic-structure calculations

Weitao Yang

doi:10.1103/physrevb.56.9294

Absolute-energy-minimum principles for linear-scaling electronic-structure calculations

Physical Review B ◽

10.1103/physrevb.56.9294 ◽

1997 ◽

Vol 56 (15) ◽

pp. 9294-9297 ◽

Cited By ~ 44

Author(s):

Weitao Yang

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Energy Minimum ◽

Absolute Energy ◽

Structure Calculations

Download Full-text

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 ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Scaling Methods ◽

Structure Calculations

Download Full-text

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 ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Structure Calculations

Download Full-text

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 ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Direct Inversion ◽

Structure Calculations

Download Full-text

CASSCF and CASPT2 Ab Initio Electronic Structure Calculations Find Singlet Methylnitrene Is an Energy Minimum

Journal of the American Chemical Society ◽

10.1021/ja9907257 ◽

2000 ◽

Vol 122 (6) ◽

pp. 1098-1101 ◽

Cited By ~ 31

Author(s):

Carl R. Kemnitz ◽

G. Barney Ellison ◽

William L. Karney ◽

Weston Thatcher Borden

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Energy Minimum ◽

Structure Calculations ◽

Ab Initio Electronic Structure

Download Full-text

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 ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Structure Calculations

Download Full-text

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 ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Density Matrices ◽

Structure Calculations

Download Full-text

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 ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Scaling Methods ◽

Structure Calculations

Download Full-text

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 ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Fragment Method ◽

Structure Calculations

Download Full-text

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 ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Structure Calculations

Download Full-text

Comment on: “Transforms for idempotency purification of density matrices in linear-scaling electronic-structure calculations” [Chem. Phys. Lett. 340 (2001) 552–558]

Chemical Physics Letters ◽

10.1016/s0009-2614(02)00160-4 ◽

2002 ◽

Vol 354 (5-6) ◽

pp. 527-528 ◽

Cited By ~ 4

Author(s):

S. Habershon ◽

F.R. Manby

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Chem Phys ◽

Linear Scaling ◽

Density Matrices ◽

Structure Calculations

Download Full-text