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Volumn 1, Issue 6, 1996, Pages 864-874

Linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations

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EID: 0000639195     PISSN: 13590286     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1359-0286(96)80114-8     Document Type: Article
Times cited : (91)

References (55)
  • 2
    • 0002766042 scopus 로고
    • First principles of molecular dynamics
    • Edited by Allen MP, Tildesley DJ. Dordrecht: Kluwer
    • Galli G, Pasquarello A: First principles of molecular dynamics. In Computer Simulation in Chemical Physics. Edited by Allen MP, Tildesley DJ. Dordrecht: Kluwer; 1993:261-314.
    • (1993) Computer Simulation in Chemical Physics , pp. 261-314
    • Galli, G.1    Pasquarello, A.2
  • 3
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg P, Kohn W: Inhomogeneous electron gas. Phys Rev B 1964, 136:864-871.
    • (1964) Phys Rev B , vol.136 , pp. 864-871
    • Hohenberg, P.1    Kohn, W.2
  • 4
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • Kohn W, Sham LJ: Self-consistent equations including exchange and correlation effects. Phys Rev A 1965, 140:1133-1138.
    • (1965) Phys Rev A , vol.140 , pp. 1133-1138
    • Kohn, W.1    Sham, L.J.2
  • 5
    • 0011621942 scopus 로고
    • Direct calculation of electron density in density-functional theory
    • Yang W: Direct calculation of electron density in density-functional theory. Phys Rev Lett 1991, 66:1438-1441.
    • (1991) Phys Rev Lett , vol.66 , pp. 1438-1441
    • Yang, W.1
  • 6
    • 84956123907 scopus 로고
    • Towards very large scale electronic structure calculations
    • Baroni S, Giannozzi P: Towards very large scale electronic structure calculations. Europhys Lett 1991, 17:547-552.
    • (1991) Europhys Lett , vol.17 , pp. 547-552
    • Baroni, S.1    Giannozzi, P.2
  • 7
    • 3843075351 scopus 로고
    • Large scale electronic structure calculations
    • Galli G, Parrinello M: Large scale electronic structure calculations. Phys Rev Lett 1992, 69:3547-3550.
    • (1992) Phys Rev Lett , vol.69 , pp. 3547-3550
    • Galli, G.1    Parrinello, M.2
  • 8
    • 0001108287 scopus 로고
    • Simple quantum-mechanical model of covalent bonding using a tight-binding basis
    • Wang W-L, Teter M: Simple quantum-mechanical model of covalent bonding using a tight-binding basis. Phys Rev B 1992, 46:12798-12802.
    • (1992) Phys Rev B , vol.46 , pp. 12798-12802
    • Wang, W.-L.1    Teter, M.2
  • 9
    • 33645704666 scopus 로고
    • Obital formulation for electronic-structure calculations with linear system-size scaling
    • Mauri F, Galli G, Car R: Obital formulation for electronic-structure calculations with linear system-size scaling. Phys Rev B 1993, 47:9973-9976.
    • (1993) Phys Rev B , vol.47 , pp. 9973-9976
    • Mauri, F.1    Galli, G.2    Car, R.3
  • 10
    • 33744671412 scopus 로고
    • Unconstrained minimization approach for electronic computations that scales linearly with system size
    • Ordejón P, Drabold D, Grunbach M, Martin R: Unconstrained minimization approach for electronic computations that scales linearly with system size. Phys Rev B 1993, 48:14646-14649.
    • (1993) Phys Rev B , vol.48 , pp. 14646-14649
    • Ordejón, P.1    Drabold, D.2    Grunbach, M.3    Martin, R.4
  • 11
    • 33744598432 scopus 로고
    • Density functional/Wannier function theory for systems of very many atoms
    • Kohn W: Density functional/Wannier function theory for systems of very many atoms. Chem Phys Lett 1993, 208:167-172.
    • (1993) Chem Phys Lett , vol.208 , pp. 167-172
    • Kohn, W.1
  • 12
    • 35949007371 scopus 로고
    • Density-matrix electronic-structure method with linear system-size scaling
    • Li X-P, Nunes R, Vanderbilt D: Density-matrix electronic-structure method with linear system-size scaling. Phys Rev B 1993, 47:10891-10894.
    • (1993) Phys Rev B , vol.47 , pp. 10891-10894
    • Li, X.-P.1    Nunes, R.2    Vanderbilt, D.3
  • 13
    • 0001586626 scopus 로고
    • Model for energetics of solids based on the density matrix
    • Daw MS: Model for energetics of solids based on the density matrix. Phys Rev 1993, 47:10895-10898.
    • (1993) Phys Rev , vol.47 , pp. 10895-10898
    • Daw, M.S.1
  • 14
    • 12044250206 scopus 로고
    • Maximum entropy approach for linear scaling in the electronic structure problem
    • Drabold AD, Sankey O: Maximum entropy approach for linear scaling in the electronic structure problem. Phys Rev Lett 1993, 70:3631-3634.
    • (1993) Phys Rev Lett , vol.70 , pp. 3631-3634
    • Drabold, A.D.1    Sankey, O.2
  • 15
    • 0001605413 scopus 로고
    • Rapidly convergent bond order expansion for atomistic simulations
    • Aoki M: Rapidly convergent bond order expansion for atomistic simulations. Phys Rev Lett 1993, 71:3842-3845.
    • (1993) Phys Rev Lett , vol.71 , pp. 3842-3845
    • Aoki, M.1
  • 16
    • 0000244042 scopus 로고
    • Transferable electronic structure in terms of non-orthogonal orbitals: N-scaling global functional minimization algorithm
    • Hierse W, Stechet EB: Transferable electronic structure in terms of non-orthogonal orbitals: N-scaling global functional minimization algorithm. Phys Rev B 1994, 50:17811-17819.
    • (1994) Phys Rev B , vol.50 , pp. 17811-17819
    • Hierse, W.1    Stechet, E.B.2
  • 17
    • 0001336950 scopus 로고
    • Electronic-structure calculations and molecular dynamics simulations with linear system-size scaling
    • Mauri F, Galli G: Electronic-structure calculations and molecular dynamics simulations with linear system-size scaling. Phys Rev B 1994, 50:4316-4325.
    • (1994) Phys Rev B , vol.50 , pp. 4316-4325
    • Mauri, F.1    Galli, G.2
  • 18
    • 4244168143 scopus 로고
    • Efficient linear scaling algorithm for tight-binding molecular dynamics
    • Goedecker S, Colombo L: Efficient linear scaling algorithm for tight-binding molecular dynamics. Phys Rev Lett 1994, 73:122-125.
    • (1994) Phys Rev Lett , vol.73 , pp. 122-125
    • Goedecker, S.1    Colombo, L.2
  • 19
    • 0000729582 scopus 로고
    • Linear system-size scaling methods for electronic-structure calculations
    • The paper contains an overview of the localized function O(N) method, with a thorough discussion of the foundation of the approach and several examples of the accuracy of the method
    • Ordejón P, Drabold D, Martin R, Brunbach M: Linear system-size scaling methods for electronic-structure calculations. Phys Rev B 1995, 51:1456-1476. The paper contains an overview of the localized function O(N) method, with a thorough discussion of the foundation of the approach and several examples of the accuracy of the method.
    • (1995) Phys Rev B , vol.51 , pp. 1456-1476
    • Ordejón, P.1    Drabold, D.2    Martin, R.3    Brunbach, M.4
  • 20
    • 0000303596 scopus 로고
    • Total-energy global optimizations using nonorthogonal localized orbitals
    • The paper discusses an important technical problem in the minimization of the energy functional with respect to localized functions, namely possibly local minima when the number of localized states is equal to the number of occupied single particle orbitals
    • Kim J, Mauri F, Galli G: Total-energy global optimizations using nonorthogonal localized orbitals. Phys Rev B 1995, 52:1640-1648. The paper discusses an important technical problem in the minimization of the energy functional with respect to localized functions, namely possibly local minima when the number of localized states is equal to the number of occupied single particle orbitals.
    • (1995) Phys Rev B , vol.52 , pp. 1640-1648
    • Kim, J.1    Mauri, F.2    Galli, G.3
  • 22
    • 0043144732 scopus 로고    scopus 로고
    • A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules
    • The paper contains a thorough discussion of the divide and conquer method on the relationship between orbital and density matrix formulations of the approach. Technical problems in the implementation of the method are adressed
    • Yang W, Lee TS: A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules. J Chem Phys 1996, 103:5674-5678. The paper contains a thorough discussion of the divide and conquer method on the relationship between orbital and density matrix formulations of the approach. Technical problems in the implementation of the method are adressed.
    • (1996) J Chem Phys , vol.103 , pp. 5674-5678
    • Yang, W.1    Lee, T.S.2
  • 24
    • 2842614806 scopus 로고    scopus 로고
    • The density matrix approach
    • This paper establishes a clear relationship between localized function and density matrix O(N) methods within both a tight-binding and a local density functional (LDA) framework. Examples of LDA calculations with a discussion of the technical implementation are given
    • Hemandez E, Gillian MJ, Goringe CM: The density matrix approach. Phys Rev B 1996, 53:7147-7157. This paper establishes a clear relationship between localized function and density matrix O(N) methods within both a tight-binding and a local density functional (LDA) framework. Examples of LDA calculations with a discussion of the technical implementation are given.
    • (1996) Phys Rev B , vol.53 , pp. 7147-7157
    • Hemandez, E.1    Gillian, M.J.2    Goringe, C.M.3
  • 25
    • 4043140349 scopus 로고    scopus 로고
    • Density functional and density matrix method scaling linearly with the number of atoms
    • A theorem about the nearsightedness of matter is proved
    • Kohn W: Density functional and density matrix method scaling linearly with the number of atoms Phys Rev Lett 1996, 76:3168-3171. A theorem about the nearsightedness of matter is proved.
    • (1996) Phys Rev Lett , vol.76 , pp. 3168-3171
    • Kohn, W.1
  • 26
    • 0013357779 scopus 로고    scopus 로고
    • Linear-scaling semiempirical quantum calculations for macromolecules
    • Lee TS, York DM, Yang W: Linear-scaling semiempirical quantum calculations for macromolecules. J Chem Phys 1996, 105:2744-2750.
    • (1996) J Chem Phys , vol.105 , pp. 2744-2750
    • Lee, T.S.1    York, D.M.2    Yang, W.3
  • 27
    • 4143104515 scopus 로고    scopus 로고
    • Semiempirical molecular orbital calculations with linear system scaling
    • Dixon SL, Jerz KM Jr: Semiempirical molecular orbital calculations with linear system scaling. J Chem Phys 1996, 104:6643-6649.
    • (1996) J Chem Phys , vol.104 , pp. 6643-6649
    • Dixon, S.L.1    Jerz K.M., Jr.2
  • 28
    • 0001180282 scopus 로고    scopus 로고
    • Further orbital-free kinetic-energy functional for ab initio molecular dynamics
    • Foley M, Madden PA: Further orbital-free kinetic-energy functional for ab initio molecular dynamics. :Phys Rev B 1996, 53:10589-10598.
    • (1996) Phys Rev B , vol.53 , pp. 10589-10598
    • Madden Pa, F.M.1
  • 29
    • 0010610199 scopus 로고
    • The recursive solution of the Shcrödinger equation
    • New York: Academic
    • Haydock R: The recursive solution of the Shcrödinger equation. In Solid State Physics.Vol 35. New York: Academic; 1980:215.
    • (1980) Solid State Physics , vol.35 , pp. 215
    • Haydock, R.1
  • 30
    • 0003091620 scopus 로고
    • Electronic Structure from the point of view of the local atomic environment
    • New York: cademic
    • Heine V: Electronic Structure from the point of view of the local atomic environment In Solid State Physics. Vol 35. New York: cademic; 1980:1.
    • (1980) Solid State Physics , vol.35 , pp. 1
    • Heine, V.1
  • 32
    • 4243606192 scopus 로고
    • Unified approach for molecular dynamics and density functional theory
    • Car R, Parrinello M: Unified approach for molecular dynamics and density functional theory. Phys Rev Lett 1985, 55:247-24741.
    • (1985) Phys Rev Lett , vol.55 , pp. 247-24741
    • Car, R.1    Parrinello, M.2
  • 33
    • 0011407476 scopus 로고
    • Some recent advances in density matrix theory
    • McWeeny R: Some recent advances in density matrix theory Mod Phys 1960, 32:335.
    • (1960) Mod Phys , vol.32 , pp. 335
    • McWeeny, R.1
  • 34
    • 16444378435 scopus 로고
    • On the non-orthogonality problem connected with the use of atomic wave functions in the theory of molecules and crystals
    • Löwdin P: On the non-orthogonality problem connected with the use of atomic wave functions in the theory of molecules and crystals. J Chem Phys 1950, 18:365-375.
    • (1950) J Chem Phys , vol.18 , pp. 365-375
    • Löwdin, P.1
  • 35
    • 0001554805 scopus 로고
    • Generalization of the density-matrix method to a non-orthogonal basis
    • Nunes RW, Vanderbilt D: Generalization of the density-matrix method to a non-orthogonal basis. Phys Rev B 1994, 50:17611-17614.
    • (1994) Phys Rev B , vol.50 , pp. 17611-17614
    • Nunes, R.W.1    Vanderbilt, D.2
  • 36
    • 36149021109 scopus 로고
    • Analytic properties of Bloch waves and Wannier functions
    • Kohn W: Analytic properties of Bloch waves and Wannier functions. Phys Rev 1959, 115:809-821.
    • (1959) Phys Rev , vol.115 , pp. 809-821
    • Kohn, W.1
  • 37
    • 33751138739 scopus 로고
    • Construction of Wannier functions and applications to energy bands
    • Kohn W: Construction of Wannier functions and applications to energy bands. Phys Rev B 1973, 7:4388-4398.
    • (1973) Phys Rev B , vol.7 , pp. 4388-4398
    • Kohn, W.1
  • 38
    • 0004632879 scopus 로고
    • Self-consistent pseudopotentials and ultralocalized functions for energy bands
    • Anderson PW: Self-consistent pseudopotentials and ultralocalized functions for energy bands. Phys Rev Lett 1968, 21:13-16.
    • (1968) Phys Rev Lett , vol.21 , pp. 13-16
    • Anderson, P.W.1
  • 39
    • 0003565309 scopus 로고
    • Reinaissance of the tight-binding method
    • New York: Academic
    • Bullet D: Reinaissance of the tight-binding method. In Solid State Physics. Vol 35, New York: Academic; 1980:1-73.
    • (1980) Solid State Physics , vol.35 , pp. 1-73
    • Bullet, D.1
  • 40
    • 0001094146 scopus 로고
    • Real-space approach to calculation of electric polarization and dielectric constants
    • Nunes RW, Vanderbilt D: Real-space approach to calculation of electric polarization and dielectric constants. Phys Rev Lett 1994, 3:712-715.
    • (1994) Phys Rev Lett , vol.3 , pp. 712-715
    • Nunes, R.W.1    Vanderbilt, D.2
  • 41
    • 0000106208 scopus 로고
    • Wannier and Bloch orbital computation of the nonlinear susceptibility
    • Dal Corslo A, Mauri F: Wannier and Bloch orbital computation of the nonlinear susceptibility. Phys Rev B 1994, 50:5756-5759.
    • (1994) Phys Rev B , vol.50 , pp. 5756-5759
    • Dal Corslo, A.1    Mauri, F.2
  • 42
    • 0028527099 scopus 로고
    • Tight-binding molecular dynamics with linear-system-size scaling
    • Qui S-Y, Wang CZ, Chan CT: Tight-binding molecular dynamics with linear-system-size scaling. J Phys Condens Matter 1995, 6:9153-9172.
    • (1995) J Phys Condens Matter , vol.6 , pp. 9153-9172
    • Qui, S.-Y.1    Wang, C.Z.2    Chan, C.T.3
  • 43
    • 5544255871 scopus 로고
    • 60 impacts on a emiconducting surface
    • 60 impacts on a emiconducting surface. Phys Rev Lett 1994, 73:3471-3474.
    • (1994) Phys Rev Lett , vol.73 , pp. 3471-3474
    • Galli, G.1    Mauri, F.2
  • 44
    • 0000095561 scopus 로고
    • Linear scaling method for phonon calculations from electronic structure
    • O(N) methods for the calculations of electronic properties and of the dynamical matrix are nicely combined
    • Ordejon P, Drabold DA, Martin RM, Ito S: Linear scaling method for phonon calculations from electronic structure. Phys Rev Lett 1995, 75:1324-1327. O(N) methods for the calculations of electronic properties and of the dynamical matrix are nicely combined.
    • (1995) Phys Rev Lett , vol.75 , pp. 1324-1327
    • Ordejon, P.1    Drabold, D.A.2    Martin, R.M.3    Ito, S.4
  • 45
    • 0001022516 scopus 로고    scopus 로고
    • Structure and energetics of giant fullerenes: An order-N molecular dynamics study
    • Ito S, Ordejon P, Martin RM: Structure and energetics of giant fullerenes: an order-N molecular dynamics study. Phys Rev 1996, 53:2132-2140.
    • (1996) Phys Rev , vol.53 , pp. 2132-2140
    • Ito, S.1    Ordejon, P.2    Martin, R.M.3
  • 46
    • 0001614396 scopus 로고    scopus 로고
    • Structure, barriers and relaxation mechanisms of kinks in the 90° partial dislocation in silicon
    • Nunes RW, Bennetto J, Vanderbilt D: Structure, barriers and relaxation mechanisms of kinks in the 90° partial dislocation in silicon. Phys Rev Lett 1996, 77:1516-1519.
    • (1996) Phys Rev Lett , vol.77 , pp. 1516-1519
    • Nunes, R.W.1    Bennetto, J.2    Vanderbilt, D.3
  • 47
    • 0001970628 scopus 로고
    • Order-N tight-binding molecular ynamics on parallel computers
    • Ito S, Ordejón P, Martin RM: Order-N tight-binding molecular ynamics on parallel computers. Comp Phys Comm 1995, 88:1-73.
    • (1995) Comp Phys Comm , vol.88 , pp. 1-73
    • Ito, S.1    Ordejón, P.2    Martin, R.M.3
  • 48
    • 0030130017 scopus 로고    scopus 로고
    • O(N) tight-binding molecular dynamics on massively parallel computers: An orbital decomposition approach
    • Technical issues about the implementation in parallel computers of O(N) algorithms for tight-binding Hamiltonians are addressed in detail
    • Canning A, Galli G, Mauri F, De Vita A, Car R: O(N) tight-binding molecular dynamics on massively parallel computers: an orbital decomposition approach. Comp Phys Comm 1996, 94:89-102. Technical issues about the implementation in parallel computers of O(N) algorithms for tight-binding Hamiltonians are addressed in detail.
    • (1996) Comp Phys Comm , vol.94 , pp. 89-102
    • Canning, A.1    Galli, G.2    Mauri, F.3    De Vita, A.4    Car, R.5
  • 49
    • 0000730460 scopus 로고    scopus 로고
    • Self-consistent order-N density-functional calculations for very large systems
    • Ordejón P, Artacho E, Soler JM: Self-consistent order-N density-functional calculations for very large systems. Phys Rev B 1996, 53:R10441-R10444.
    • (1996) Phys Rev B , vol.53
    • Ordejón, P.1    Artacho, E.2    Soler, J.M.3
  • 50
    • 0002934876 scopus 로고    scopus 로고
    • Achieving linear scaling for the electronic quantum Coulomb problem
    • Strain MC, Secuseria GE, Frisch MJ: Achieving linear scaling for the electronic quantum Coulomb problem. Science 1996, 271:51-53.
    • (1996) Science , vol.271 , pp. 51-53
    • Strain, M.C.1    Secuseria, G.E.2    Frisch, M.J.3
  • 51
    • 0002330446 scopus 로고
    • On the solution of the Hartree-Foch equation in terms of localized orbitals
    • Adams WH: On the solution of the Hartree-Foch equation In terms of localized orbitals. J Chem Phys 1961, 34:89-102.
    • (1961) J Chem Phys , vol.34 , pp. 89-102
    • Adams, W.H.1
  • 52
    • 0001007534 scopus 로고
    • Orbital theories of electronic structure
    • Adams WH: Orbital theories of electronic structure. J Chem Phys 1962, 37:2009-2018.
    • (1962) J Chem Phys , vol.37 , pp. 2009-2018
    • Adams, W.H.1
  • 54
    • 36849105380 scopus 로고
    • Non-Hermitlan representation in localized orbital theories
    • Weeks JD, Anderson PW, Davidson AGH: Non-Hermitlan representation in localized orbital theories. J Chem Phys 1973, 58:1388-1395.
    • (1973) J Chem Phys , vol.58 , pp. 1388-1395
    • Weeks, J.D.1    Anderson, P.W.2    Agh, D.3
  • 55
    • 4243651553 scopus 로고
    • Electronic structure of intentionally disordered AIAs/GaAs superlattices
    • Mäder KA, Wang L-W, Zunger A: Electronic structure of intentionally disordered AIAs/GaAs superlattices, Phys Rev Lett 1995, 74:2555-2558.
    • (1995) Phys Rev Lett , vol.74 , pp. 2555-2558
    • Mäder, K.A.1    Wang, L.-W.2    Zunger, A.3


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