메뉴 건너뛰기




Volumn 23, Issue 1-2, 2009, Pages 249-264

Orbital minimization with localization

Author keywords

Conjugate gradient; Localization; Orbital minimization

Indexed keywords


EID: 60949099276     PISSN: 10780947     EISSN: None     Source Type: Journal    
DOI: 10.3934/dcds.2009.23.249     Document Type: Article
Times cited : (8)

References (21)
  • 1
    • 0001106308 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 4
    • 0033632938 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.