-
1
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn, W.; Sham, L. J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 1965, 140, A1133-A1138.
-
(1965)
Phys. Rev
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
3
-
-
0141904627
-
NWChem for Material Science
-
Apr, A.; Gao, F.; Kristić, P. S.; Wells, J. C.; Windus, T. L. NWChem for Material Science. Comput. Mater. Sci. 2003, 28, 209-221.
-
(2003)
Comput. Mater. Sci
, vol.28
, pp. 209-221
-
-
Apr, A.1
Gao, F.2
Kristić, P.S.3
Wells, J.C.4
Windus, T.L.5
-
4
-
-
65249189532
-
-
Bylaska, E. J, de Jong, W. A, Govind, N, Kowalski, K, Straatsma, T. P, Valiev, M, Wang, D, Apra, E, Windus, T. L, Hammond, J, Nichols, P, Hirata, S, Hackler, M. T, Zhao, Y, Fan, P.-D, Harrison, R. J, Dupuis, M, Smith, D. M. A, Nieplocha, J, Tipparaju, V, Krishnan, M, Wu, Q, Van Voorhis, T, Auer, A. A, Nooijen, M, Brown, E, Cisneros, G, Fann, G. I, Fruchtl, H, Garza, J, Hirao, K, Kendall, R, Nichols, J. A, Tsemekhman, K, Wolinski, K, Anchell, J, Bernholdt, D, Borowski, P, Clark, T, Clerc, D, Dachsel, H, Deegan, M, Dyall, K, Elwood, D, Glendening, E, Gutowski, M, Hess, A, Jaffe, J, Johnson, B, Ju, J, Kobayashi, R, Kutteh, R, Lin, Z, Littlefield, R, Long, X, Meng, B, Nakajima, T, Niu, S, Pollack, L, Rosing, M, Sandrone, G, Stave, M, Taylor, H, Thomas, G, van Lenthe, J, Wong, A, Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers;, Version 5.1, Pacific Northwest National Laboratory: Richland, WA
-
Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; Wang, D.; Apra, E.; Windus, T. L.; Hammond, J.; Nichols, P.; Hirata, S.; Hackler, M. T.; Zhao, Y.; Fan, P.-D.; Harrison, R. J.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; Tipparaju, V.; Krishnan, M.; Wu, Q.; Van Voorhis, T.; Auer, A. A.; Nooijen, M.; Brown, E.; Cisneros, G.; Fann, G. I.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J. A.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Pollack, L.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers;, Version 5.1, Pacific Northwest National Laboratory: Richland, WA, 2007.
-
-
-
-
5
-
-
35248874045
-
Gaussian Basis Sets for Use in Correlated Calculations
-
Schleyer, P.v.R, Ed, John Wiley & Sons Ltd: New York
-
Dunning, T. H., Jr.; Peterson, K. A.; Woon, D. E. Gaussian Basis Sets for Use in Correlated Calculations. In Encyclopedia of Computational Chemistry; Schleyer, P.v.R., Ed.; John Wiley & Sons Ltd: New York, 1997.
-
(1997)
Encyclopedia of Computational Chemistry
-
-
Dunning Jr., T.H.1
Peterson, K.A.2
Woon, D.E.3
-
6
-
-
36749106524
-
On some approximations in applications of X theory
-
Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R. On some approximations in applications of X theory. J. Chem. Phys. 1979, 71, 3396-3402.
-
(1979)
J. Chem. Phys
, vol.71
, pp. 3396-3402
-
-
Dunlap, B.I.1
Connolly, J.W.D.2
Sabin, J.R.3
-
7
-
-
5844306937
-
Generalized norm-conserving pseudopotentials
-
Hamann, D. R. Generalized norm-conserving pseudopotentials. Phys. Rev. B 1989, 40, 2980-2987.
-
(1989)
Phys. Rev. B
, vol.40
, pp. 2980-2987
-
-
Hamann, D.R.1
-
8
-
-
33748870671
-
Electronic-structure calculations based on the finite-element method
-
Tsuchida, E.; Tsukada, M. Electronic-structure calculations based on the finite-element method. Phys. Rev. B 1995, 52, 5573-5578.
-
(1995)
Phys. Rev. B
, vol.52
, pp. 5573-5578
-
-
Tsuchida, E.1
Tsukada, M.2
-
9
-
-
0001255143
-
Realspace multigrid methods for large-scale electronic structure problems
-
Bernholc, J.; Briggs, E. I.; Sullivan, D. J.; Brabec, C. J.; Nardelli, M. B.; Rapcewicz, K.; Roland, C.; Wensell, M. Realspace multigrid methods for large-scale electronic structure problems. Int. J. Quantum Chem. 1997, 65, 531-543.
-
(1997)
Int. J. Quantum Chem
, vol.65
, pp. 531-543
-
-
Bernholc, J.1
Briggs, E.I.2
Sullivan, D.J.3
Brabec, C.J.4
Nardelli, M.B.5
Rapcewicz, K.6
Roland, C.7
Wensell, M.8
-
10
-
-
47249154738
-
Recent developments and applications of the real-space multigrid method
-
Bernholc, J.; Hodak, M.; Lu, W. C. Recent developments and applications of the real-space multigrid method. J. Phys.: Condensed Matter 2008, 20, 294205.
-
(2008)
J. Phys.: Condensed Matter
, vol.20
, pp. 294205
-
-
Bernholc, J.1
Hodak, M.2
Lu, W.C.3
-
11
-
-
3843133047
-
Finite-Difference- Pseudopotential Method: Electronic Structure Calculations without a Basis
-
Chelikowsky, J. R.; Troullier, N.; Saad, Y. Finite-Difference- Pseudopotential Method: Electronic Structure Calculations without a Basis. Phys. Rev. Lett. 1994, 72, 1240-1243.
-
(1994)
Phys. Rev. Lett
, vol.72
, pp. 1240-1243
-
-
Chelikowsky, J.R.1
Troullier, N.2
Saad, Y.3
-
12
-
-
0001360121
-
Higherorder finiet-difference pseudopotential method: An application to diatomic molecules
-
Chelikowsky, J. R.; Troullier, N.; Wu, K.; Saad, Y. Higherorder finiet-difference pseudopotential method: An application to diatomic molecules. Phys. Rev. B 1994, 50, 11355-11364.
-
(1994)
Phys. Rev. B
, vol.50
, pp. 11355-11364
-
-
Chelikowsky, J.R.1
Troullier, N.2
Wu, K.3
Saad, Y.4
-
13
-
-
0000328286
-
Large-scale electronic-structure calculations with multigrid acceleration
-
Briggs, E. I.; Sullivan, D. J.; Bernholc, J. Large-scale electronic-structure calculations with multigrid acceleration. Phys. Rev. B 1995, 52, R5471-R5474.
-
(1995)
Phys. Rev. B
, vol.52
-
-
Briggs, E.I.1
Sullivan, D.J.2
Bernholc, J.3
-
14
-
-
0035276148
-
Finiteelement methods in electronic-structure theory
-
Pask, J. E.; Klein, B. M.; Sterne, P. A.; Fong, C. Y. Finiteelement methods in electronic-structure theory. Comput. Phys. Commun. 2001, 135, 1-34.
-
(2001)
Comput. Phys. Commun
, vol.135
, pp. 1-34
-
-
Pask, J.E.1
Klein, B.M.2
Sterne, P.A.3
Fong, C.Y.4
-
15
-
-
12044256405
-
Wavelets in Electronic Structure Calculations
-
Cho, K.; Arias, T. A.; Joannopoulos, J. D.; Lam, P. K. Wavelets in Electronic Structure Calculations. Phys. Rev. Lett. 1993, 71, 1808-1811.
-
(1993)
Phys. Rev. Lett
, vol.71
, pp. 1808-1811
-
-
Cho, K.1
Arias, T.A.2
Joannopoulos, J.D.3
Lam, P.K.4
-
16
-
-
0000104702
-
Multiscale Computation with Interpolating Wavelets
-
Lippert, R. A.; Arias, T. A.; Edelman, A. Multiscale Computation with Interpolating Wavelets. J. Comput. Phys. 1998, 140, 278-310.
-
(1998)
J. Comput. Phys
, vol.140
, pp. 278-310
-
-
Lippert, R.A.1
Arias, T.A.2
Edelman, A.3
-
17
-
-
0033248424
-
Multiresolution analysis of electronic structure: Semicardinal and wavelet bases
-
Arias, T. A. Multiresolution analysis of electronic structure: semicardinal and wavelet bases. Rev. Mod. Phys. 1999, 71, 267-311.
-
(1999)
Rev. Mod. Phys
, vol.71
, pp. 267-311
-
-
Arias, T.A.1
-
18
-
-
0041040205
-
Scalable Parallel Numerical Methods and Software Tools for Material Design
-
San Francisco, CA
-
Bylaska, E. J.; Kohn, S. R.; Baden, S. B.; Edelman, A.; Kawai, R.; Ong, M. E. G.; Weare, J. H.; Scalable Parallel Numerical Methods and Software Tools for Material Design. In Proceeding of the SeVenth SIAM Conference on Parallel Processing for Scientific Computing, San Francisco, CA, 1995.
-
(1995)
Proceeding of the SeVenth SIAM Conference on Parallel Processing for Scientific Computing
-
-
Bylaska, E.J.1
Kohn, S.R.2
Baden, S.B.3
Edelman, A.4
Kawai, R.5
Ong, M.E.G.6
Weare, J.H.7
-
19
-
-
33747417552
-
Parallel Adaptive Mesh Refinement for Electronic Structure Calculations
-
Minneapolis, MN
-
Kohn, S.; Weare, J.; Ong, E.; Baden, S. Parallel Adaptive Mesh Refinement for Electronic Structure Calculations. In Eigth SIAM Conference on Parallel Processing for Scientific Computing, Minneapolis, MN, 1997.
-
(1997)
Eigth SIAM Conference on Parallel Processing for Scientific Computing
-
-
Kohn, S.1
Weare, J.2
Ong, E.3
Baden, S.4
-
20
-
-
33947155839
-
Finite element approach for density functional theory
-
Fattebert, J. L.; Hornung, R. D.; Wissink, A. M. Finite element approach for density functional theory. J. Comput. Phys. 2007, 223, 759-773.
-
(2007)
J. Comput. Phys
, vol.223
, pp. 759-773
-
-
Fattebert, J.L.1
Hornung, R.D.2
Wissink, A.M.3
-
21
-
-
11044224123
-
Multiresolution quantum chemistry: Basic theory and initial applications
-
Harrison, R. J.; Fann, G. I.; Yanai, T. G.; Gan, Z.; Beylkin, G. Multiresolution quantum chemistry: Basic theory and initial applications. J. Chem. Phys. 2004, 121, 11587-11598.
-
(2004)
J. Chem. Phys
, vol.121
, pp. 11587-11598
-
-
Harrison, R.J.1
Fann, G.I.2
Yanai, T.G.3
Gan, Z.4
Beylkin, G.5
-
22
-
-
7544240157
-
Multiresolution quantum chemistry in multiwavelet bases: Hartree-Fock exchange
-
Yanai, T.; Fann, G. I.; Gan, Z. T.; Harrison, R. J.; Beylkin, G. Multiresolution quantum chemistry in multiwavelet bases: Hartree-Fock exchange. J. Chem. Phys. 2004, 121, 6680-6688.
-
(2004)
J. Chem. Phys
, vol.121
, pp. 6680-6688
-
-
Yanai, T.1
Fann, G.I.2
Gan, Z.T.3
Harrison, R.J.4
Beylkin, G.5
-
23
-
-
4344648428
-
Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree-Fock and density functional theory
-
Yanai, T.; Fann, G. I.; Gan, Z. T.; Harrison, R. J.; Beylkin, G. Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree-Fock and density functional theory. J. Chem. Phys. 2004, 121, 2866-2876.
-
(2004)
J. Chem. Phys
, vol.121
, pp. 2866-2876
-
-
Yanai, T.1
Fann, G.I.2
Gan, Z.T.3
Harrison, R.J.4
Beylkin, G.5
-
24
-
-
0034195179
-
Computational method for general multicenter electronic structure calculations
-
Batcho, P. F. Computational method for general multicenter electronic structure calculations. Phys. Rev. E 2000, 61, 7169-7183.
-
(2000)
Phys. Rev. E
, vol.61
, pp. 7169-7183
-
-
Batcho, P.F.1
-
25
-
-
0001686146
-
Adaptive-coordinate real-space electronic-structure calculations for atoms, molecules and solids
-
Modine, N. A.; Zumback, G.; Kaxiras, E. Adaptive-coordinate real-space electronic-structure calculations for atoms, molecules and solids. Phys. Rev. B 1997, 55, 10289-10301.
-
(1997)
Phys. Rev. B
, vol.55
, pp. 10289-10301
-
-
Modine, N.A.1
Zumback, G.2
Kaxiras, E.3
-
26
-
-
65249085206
-
Real-space electronic-property calculations for nanoscale structures
-
Rieth, M, Schommers, W, Eds, Forschungszentrum Karlsruhe: Germany
-
Torsti, T.; Lindberg, V.; Makkonen, I.; Ogando, E.; Rasanen, E.; Saarikoski, H.; Puska, M. J.; Nieminen, R. M. Real-space electronic-property calculations for nanoscale structures. In Handbook of Theoretical and Computational Nanotechnology; Rieth, M., Schommers, W., Eds.; Forschungszentrum Karlsruhe: Germany, 2006.
-
(2006)
Handbook of Theoretical and Computational Nanotechnology
-
-
Torsti, T.1
Lindberg, V.2
Makkonen, I.3
Ogando, E.4
Rasanen, E.5
Saarikoski, H.6
Puska, M.J.7
Nieminen, R.M.8
-
27
-
-
0001686146
-
Adaptive coordinate real-space electronic structure calculations for atoms, molecules and solids
-
Modine, N. A.; Zumbach, G.; Kaxiras, E. Adaptive coordinate real-space electronic structure calculations for atoms, molecules and solids. Phys. Rev. B 1997, 55, 10289-10301.
-
(1997)
Phys. Rev. B
, vol.55
, pp. 10289-10301
-
-
Modine, N.A.1
Zumbach, G.2
Kaxiras, E.3
-
28
-
-
0035566962
-
Adaptive numerical treatment of elliptic systems on mainfolds
-
Holst, M. Adaptive numerical treatment of elliptic systems on mainfolds. AdV. Comput. Math. 2001, 15, 139-191.
-
(2001)
AdV. Comput. Math
, vol.15
, pp. 139-191
-
-
Holst, M.1
-
32
-
-
84968518236
-
Piecewise Polynomials and the Finite Element Method
-
Strang, G. Piecewise Polynomials and the Finite Element Method. Bull. Am. Math. Soc. 1973, 79, 1128-1137.
-
(1973)
Bull. Am. Math. Soc
, vol.79
, pp. 1128-1137
-
-
Strang, G.1
-
35
-
-
84959186380
-
Note on exchange phenomena in the Thomas atom
-
Dirac, P. A. M. Note on exchange phenomena in the Thomas atom. Proc. Cambridge Philos. Soc. 1930, 26, 376-385.
-
(1930)
Proc. Cambridge Philos. Soc
, vol.26
, pp. 376-385
-
-
Dirac, P.A.M.1
-
36
-
-
0004197424
-
-
revised English ed, Dover Publications: New York
-
Sansone, G. Orthogonal Functions, revised English ed.; Dover Publications: New York, 1991.
-
(1991)
Orthogonal Functions
-
-
Sansone, G.1
-
37
-
-
29144487402
-
Electronic energy minimisation with ultrasoft pseudpotentials
-
Hasnip, P. J.; Pickard, C. J. Electronic energy minimisation with ultrasoft pseudpotentials. Comput. Phys. Commun. 2006, 174, 24-29.
-
(2006)
Comput. Phys. Commun
, vol.174
, pp. 24-29
-
-
Hasnip, P.J.1
Pickard, C.J.2
-
38
-
-
0034879381
-
A New Paradigm for Parallel Adaptive Meshing Algorithms
-
Bank, R. E.; Holst, M. A New Paradigm for Parallel Adaptive Meshing Algorithms. Siam J. Sci. Comput. 2000, 22, 1411-1443.
-
(2000)
Siam J. Sci. Comput
, vol.22
, pp. 1411-1443
-
-
Bank, R.E.1
Holst, M.2
-
39
-
-
0035075413
-
Locally Adapted Tetrahedral Meshes using Bisection
-
Arnold, D. N.; Mukherjee, A.; Pouly, L. Locally Adapted Tetrahedral Meshes using Bisection. Siam, J. Sci. Comput., 2000, 22, 431-448.
-
(2000)
Siam, J. Sci. Comput
, vol.22
, pp. 431-448
-
-
Arnold, D.N.1
Mukherjee, A.2
Pouly, L.3
-
40
-
-
0000216001
-
Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin-Density Calculations - A Critical Analysis
-
Vosko, S. H.; Wilk, L.; Nusair, M. Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin-Density Calculations - A Critical Analysis. Can. J. Phys. 1980, 58, 1200-1211.
-
(1980)
Can. J. Phys
, vol.58
, pp. 1200-1211
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
|