-
1
-
-
0001106308
-
Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions
-
T. A. Arias, M. C. Payne and J. D. Joannopoulos, Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions, Physical Review Letters, 69 (1992), 1077-1080.
-
(1992)
Physical Review Letters
, vol.69
, pp. 1077-1080
-
-
Arias, T.A.1
Payne, M.C.2
Joannopoulos, J.D.3
-
2
-
-
60949087592
-
Localized basis of eigen-subspaces and operator compression
-
submitted
-
W. E, T. Li and J. Lu, Localized basis of eigen-subspaces and operator compression, submitted.
-
-
-
Li, W.E.T.1
Lu, J.2
-
3
-
-
0032216898
-
The geometry of algorithms with orthogonality constrains
-
A. Edelman, T. A. Arias and S. T. Smith, The geometry of algorithms with orthogonality constrains, SIAM Journal on Matrix Analysis and Applications, 20 (1999), 303-353.
-
(1999)
SIAM Journal on Matrix Analysis and Applications
, vol.20
, pp. 303-353
-
-
Edelman, A.1
Arias, T.A.2
Smith, S.T.3
-
4
-
-
0033632938
-
Large-scale electronic structure calculations using linear scaling methods
-
G. Galli, Large-scale electronic structure calculations using linear scaling methods, Physica Status Solidi (B), 217 (2000), 231-249.
-
(2000)
Physica Status Solidi (B)
, vol.217
, pp. 231-249
-
-
Galli, G.1
-
5
-
-
3843075351
-
Large scale electronic structure calculations
-
G. Galli and M. Parrinello, Large scale electronic structure calculations, Physical Review Letters, 69 (1992), 3547-3550.
-
(1992)
Physical Review Letters
, vol.69
, pp. 3547-3550
-
-
Galli, G.1
Parrinello, M.2
-
7
-
-
0033246389
-
Linear scaling electronic structure methods
-
S. Goedecker, Linear scaling electronic structure methods, Reviews of Modern Physics, 71 (1999), 1085-1123.
-
(1999)
Reviews of Modern Physics
, vol.71
, pp. 1085-1123
-
-
Goedecker, S.1
-
8
-
-
0004236492
-
-
The Johns Hopkins University Press, Baltimore, MD, third edition
-
G. H. Golub and C. van Loan, "Matrix Computations," The Johns Hopkins University Press, Baltimore, MD, third edition, 1996.
-
(1996)
Matrix Computations
-
-
Golub, G.H.1
van Loan, C.2
-
9
-
-
0000303596
-
Total-energy global optimizations using nonorthogonal localized orbitals
-
J. Kim, F. Mauri and G. Galli, Total-energy global optimizations using nonorthogonal localized orbitals, Physical Review B, 52 (1995), 1640-1648.
-
(1995)
Physical Review B
, vol.52
, pp. 1640-1648
-
-
Kim, J.1
Mauri, F.2
Galli, G.3
-
10
-
-
4043140349
-
Density functional and density matrix method scaling linearly with the number of atoms
-
W. Kohn, Density functional and density matrix method scaling linearly with the number of atoms, Physical Review Letters, 76 (1996), 3168-3171.
-
(1996)
Physical Review Letters
, vol.76
, pp. 3168-3171
-
-
Kohn, W.1
-
11
-
-
17044424712
-
Asymptotic convergence for iterative optimization in electronic structure
-
R. A. Lippert and M. P. Sears, Asymptotic convergence for iterative optimization in electronic structure, Physical Review B, 61 (2000), 12772-12785.
-
(2000)
Physical Review B
, vol.61
, pp. 12772-12785
-
-
Lippert, R.A.1
Sears, M.P.2
-
12
-
-
4243690324
-
Maximally localized generalized Wannier functions for composite energy bands
-
N. Marzari and D. Vanderbilt, Maximally localized generalized Wannier functions for composite energy bands, Physical Review B, 56 (1997), 12847-12865.
-
(1997)
Physical Review B
, vol.56
, pp. 12847-12865
-
-
Marzari, N.1
Vanderbilt, D.2
-
13
-
-
0001336950
-
Electronic-structure calculations and molecular-dynamics simulations with linear system-size scaling
-
F. Mauri and G. Galli, Electronic-structure calculations and molecular-dynamics simulations with linear system-size scaling, Physical Review B, 50 (1994), 4316-4326.
-
(1994)
Physical Review B
, vol.50
, pp. 4316-4326
-
-
Mauri, F.1
Galli, G.2
-
14
-
-
33645704666
-
Orbital formulation for electronic-structure calculations with linear system-size scaling
-
F. Mauri, G. Galli and R. Car, Orbital formulation for electronic-structure calculations with linear system-size scaling, Physical Review B, 47 (1993), 9973-9976.
-
(1993)
Physical Review B
, vol.47
, pp. 9973-9976
-
-
Mauri, F.1
Galli, G.2
Car, R.3
-
15
-
-
33744671412
-
Unconstrained minimization approach for electronic computations that scales linearly with system size
-
P. Ordejón, D. A. Drabold, M. P. Grumbach and R. M. Martin, Unconstrained minimization approach for electronic computations that scales linearly with system size, Physical Review B, 48 (1993), 14646-14649.
-
(1993)
Physical Review B
, vol.48
, pp. 14646-14649
-
-
Ordejón, P.1
Drabold, D.A.2
Grumbach, M.P.3
Martin, R.M.4
-
16
-
-
0000729582
-
Linear system-size scaling methods for electronic-structure calculations
-
P. Ordejón, D. A. Drabold, R. M. Martin and M. P. Grumbach, Linear system-size scaling methods for electronic-structure calculations, Physical Review B, 51 (1995), 1456-1476.
-
(1995)
Physical Review B
, vol.51
, pp. 1456-1476
-
-
Ordejón, P.1
Drabold, D.A.2
Martin, R.M.3
Grumbach, M.P.4
-
17
-
-
0000158311
-
Unconstrained energy functionals for electronic structure calculations
-
B. G. Pfrommer, J. Demmel and H. Simon, Unconstrained energy functionals for electronic structure calculations, Journal of Computational Physics, 150 (1999), 287-298.
-
(1999)
Journal of Computational Physics
, vol.150
, pp. 287-298
-
-
Pfrommer, B.G.1
Demmel, J.2
Simon, H.3
-
19
-
-
0141479340
-
Unconstrained and constrained minimization, localization, and the Grassmann manifold: Theory and application to electronic structure
-
D. Raczkowski, C. Y. Fong, P. A. Schultz, R. A. Lippert and E. B. Stechel, Unconstrained and constrained minimization, localization, and the Grassmann manifold: Theory and application to electronic structure, Physical Review B, 64 (2001), 155203.
-
(2001)
Physical Review B
, vol.64
, pp. 155203
-
-
Raczkowski, D.1
Fong, C.Y.2
Schultz, P.A.3
Lippert, R.A.4
Stechel, E.B.5
-
20
-
-
33646631959
-
n-scaling algorithm for density-functional calculations of metals and insulators
-
E. B. Stechel, A. R. Williams and P. J. Feibelman, n-scaling algorithm for density-functional calculations of metals and insulators, Physical Review B, 49 (1994), 10088-10101.
-
(1994)
Physical Review B
, vol.49
, pp. 10088-10101
-
-
Stechel, E.B.1
Williams, A.R.2
Feibelman, P.J.3
-
21
-
-
0000606451
-
Absolute-energy-minimum principles for linear-scaling electronic-structure calculations
-
W. Yang, Absolute-energy-minimum principles for linear-scaling electronic-structure calculations, Physical Review B, 56 (1997), 9294-9297.
-
(1997)
Physical Review B
, vol.56
, pp. 9294-9297
-
-
Yang, W.1
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