메뉴 건너뛰기




Volumn 9, Issue 6, 2013, Pages 2786-2800

Fixed-point optimization of atoms and density in DFT

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84879102862     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct4001685     Document Type: Article
Times cited : (52)

References (95)
  • 1
    • 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, 2471-2474
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2471-2474
    • Car, R.1    Parrinello, M.2
  • 2
    • 0032316443 scopus 로고    scopus 로고
    • Reactions at surfaces studied by ab initio dynamics calculations
    • Gross, A. Reactions at surfaces studied by ab initio dynamics calculations Surf. Sci. Rep. 1998, 32, 291-340
    • (1998) Surf. Sci. Rep. , vol.32 , pp. 291-340
    • Gross, A.1
  • 3
    • 0000203371 scopus 로고
    • Optimization of Wave-Function and Geometry in the Finite Basis Hartree-Fock Method
    • Headgordon, M.; Pople, J. A. Optimization of Wave-Function and Geometry in the Finite Basis Hartree-Fock Method J. Phys. Chem. 1988, 92, 3063-3069
    • (1988) J. Phys. Chem. , vol.92 , pp. 3063-3069
    • Headgordon, M.1    Pople, J.A.2
  • 4
    • 0041810451 scopus 로고    scopus 로고
    • Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics
    • Iannuzzi, M.; Laio, A.; Parrinello, M. Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics Phys. Rev. Lett. 2003, 90, 238302
    • (2003) Phys. Rev. Lett. , vol.90 , pp. 238302
    • Iannuzzi, M.1    Laio, A.2    Parrinello, M.3
  • 5
    • 33846891132 scopus 로고    scopus 로고
    • Efficient and Accurate Car-Parrinello-Like Approach to Born-Oppenheimer Molecular Dynamics
    • Kuhne, T. D.; Krack, M.; Mohamed, F. R.; Parrinello, M. Efficient and Accurate Car-Parrinello-Like Approach to Born-Oppenheimer Molecular Dynamics Phys. Rev. Lett. 2007, 98, 066401
    • (2007) Phys. Rev. Lett. , vol.98 , pp. 066401
    • Kuhne, T.D.1    Krack, M.2    Mohamed, F.R.3    Parrinello, M.4
  • 6
    • 84986439201 scopus 로고
    • Optimization of Equilibrium Geometries and Transition Structures
    • Schlegel, H. B. Optimization of Equilibrium Geometries and Transition Structures J. Comput. Chem. 1982, 3, 214-218
    • (1982) J. Comput. Chem. , vol.3 , pp. 214-218
    • Schlegel, H.B.1
  • 7
    • 0002077637 scopus 로고
    • Geometry Optimization by Direct Inversion in the Iterative Subspace
    • Csaszar, P.; Pulay, P. Geometry Optimization by Direct Inversion in the Iterative Subspace J. Mol. Struct. 1984, 114, 31-34
    • (1984) J. Mol. Struct. , vol.114 , pp. 31-34
    • Csaszar, P.1    Pulay, P.2
  • 8
    • 84990668574 scopus 로고
    • Quadratically Convergent Simultaneous-Optimization of Wavefunction and Geometry
    • Headgordon, M.; Pople, J. A.; Frisch, M. J. Quadratically Convergent Simultaneous-Optimization of Wavefunction and Geometry Int. J. Quantum Chem. 1989, 291-303
    • (1989) Int. J. Quantum Chem. , pp. 291-303
    • Headgordon, M.1    Pople, J.A.2    Frisch, M.J.3
  • 9
    • 36449004262 scopus 로고
    • Geometry Optimization in Redundant Internal Coordinates
    • Pulay, P.; Fogarasi, G. Geometry Optimization in Redundant Internal Coordinates J. Chem. Phys. 1992, 96, 2856-2860
    • (1992) J. Chem. Phys. , vol.96 , pp. 2856-2860
    • Pulay, P.1    Fogarasi, G.2
  • 10
    • 11944256577 scopus 로고
    • Iterative Minimization Techniques for Abinitio Total-Energy Calculations -Molecular-Dynamics and Conjugate Gradients
    • Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Iterative Minimization Techniques for Abinitio Total-Energy Calculations-Molecular-Dynamics and Conjugate Gradients Rev. Mod. Phys. 1992, 64, 1045-1097
    • (1992) Rev. Mod. Phys. , vol.64 , pp. 1045-1097
    • Payne, M.C.1    Teter, M.P.2    Allan, D.C.3    Arias, T.A.4    Joannopoulos, J.D.5
  • 11
    • 0001630010 scopus 로고
    • Techniques for Geometry Optimization -a Comparison of Cartesian and Natural Internal Coordinates
    • Baker, J. Techniques for Geometry Optimization-a Comparison of Cartesian and Natural Internal Coordinates J. Comput. Chem. 1993, 14, 1085-1100
    • (1993) J. Comput. Chem. , vol.14 , pp. 1085-1100
    • Baker, J.1
  • 12
    • 2442481958 scopus 로고    scopus 로고
    • Using Redundant Internal Coordinates to Optimize Equilibrium Geometries and Transition States
    • Peng, C. Y.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. Using Redundant Internal Coordinates to Optimize Equilibrium Geometries and Transition States J. Comput. Chem. 1996, 17, 49-56
    • (1996) J. Comput. Chem. , vol.17 , pp. 49-56
    • Peng, C.Y.1    Ayala, P.Y.2    Schlegel, H.B.3    Frisch, M.J.4
  • 13
    • 0032209189 scopus 로고    scopus 로고
    • Methods for Geometry Optimization of Large Molecules. I. An O(N-2) Algorithm for Solving Systems of Linear Equations for the Transformation of Coordinates and Forces
    • Farkas, O.; Schlegel, H. B. Methods for Geometry Optimization of Large Molecules. I. An O(N-2) Algorithm for Solving Systems of Linear Equations for the Transformation of Coordinates and Forces J. Chem. Phys. 1998, 109, 7100-7104
    • (1998) J. Chem. Phys. , vol.109 , pp. 7100-7104
    • Farkas, O.1    Schlegel, H.B.2
  • 14
    • 0006749961 scopus 로고    scopus 로고
    • Performance of Efficient Minimization Algorithms As Applied to Models of Peptides and Proteins
    • Baysal, C.; Meirovitch, H.; Navon, I. M. Performance of Efficient Minimization Algorithms As Applied to Models of Peptides and Proteins J. Comput. Chem. 1999, 20, 354-364
    • (1999) J. Comput. Chem. , vol.20 , pp. 354-364
    • Baysal, C.1    Meirovitch, H.2    Navon, I.M.3
  • 15
    • 0036144974 scopus 로고    scopus 로고
    • Methods for Optimizing Large Molecules -Part III. An Improved Algorithm for Geometry Optimization Using Direct Inversion in the Iterative Subspace (GDIIS)
    • Farkas, O.; Schlegel, H. B. Methods for Optimizing Large Molecules-Part III. An Improved Algorithm for Geometry Optimization Using Direct Inversion in the Iterative Subspace (GDIIS) Phys. Chem. Chem. Phys. 2002, 4, 11-15
    • (2002) Phys. Chem. Chem. Phys. , vol.4 , pp. 11-15
    • Farkas, O.1    Schlegel, H.B.2
  • 16
    • 77249154060 scopus 로고    scopus 로고
    • Numerical Methods for Electronic Structure Calculations of Materials
    • Saad, Y.; Chelikowsky, J. R.; Shontz, S. M. Numerical Methods for Electronic Structure Calculations of Materials SIAM Rev. 2010, 52, 3-54
    • (2010) SIAM Rev. , vol.52 , pp. 3-54
    • Saad, Y.1    Chelikowsky, J.R.2    Shontz, S.M.3
  • 17
    • 52349097487 scopus 로고    scopus 로고
    • First order simultaneous optimization of molecular geometry and electronic wave function
    • Moss, C. L.; Li, X. S. First order simultaneous optimization of molecular geometry and electronic wave function J. Chem. Phys. 2008, 129, 114102
    • (2008) J. Chem. Phys. , vol.129 , pp. 114102
    • Moss, C.L.1    Li, X.S.2
  • 18
    • 0001001490 scopus 로고
    • Simultaneous Relaxation of Nuclear Geometries and Electric Charge-Densities in Electronic-Structure Theories
    • Bendt, P.; Zunger, A. Simultaneous Relaxation Of Nuclear Geometries And Electric Charge-Densities In Electronic-Structure Theories Phys. Rev. Lett. 1983, 50, 1684-1688
    • (1983) Phys. Rev. Lett. , vol.50 , pp. 1684-1688
    • Bendt, P.1    Zunger, A.2
  • 21
    • 84855416663 scopus 로고    scopus 로고
    • Adsorption of gold atoms on the h-BN/Rh(111) nanomesh
    • Koch, H.; Laskowski, R.; Blaha, P.; Schwarz, K. Adsorption of gold atoms on the h-BN/Rh(111) nanomesh Phys. Rev. B 2011, 84, 245410
    • (2011) Phys. Rev. B , vol.84 , pp. 245410
    • Koch, H.1    Laskowski, R.2    Blaha, P.3    Schwarz, K.4
  • 22
    • 79960639236 scopus 로고    scopus 로고
    • Vacant-Site Octahedral Tilings on SrTiO3 (001), the (root 13 x root 13)R33.7 degrees Surface, and Related Structures
    • Kienzle, D. M.; Becerra-Toledo, A. E.; Marks, L. D. Vacant-Site Octahedral Tilings on SrTiO3 (001), the (root 13 x root 13)R33.7 degrees Surface, and Related Structures Phys. Rev. Lett. 2011, 106, 176102
    • (2011) Phys. Rev. Lett. , vol.106 , pp. 176102
    • Kienzle, D.M.1    Becerra-Toledo, A.E.2    Marks, L.D.3
  • 23
    • 79960725045 scopus 로고    scopus 로고
    • The (2 × 2) reconstructions on the SrTiO(3) (001) surface: A combined scanning tunneling microscopy and density functional theory study
    • Lin, Y. Y.; Becerra-Toledo, A. E.; Silly, F.; Poeppelmeier, K. R.; Castell, M. R.; Marks, L. D. The (2 × 2) reconstructions on the SrTiO(3) (001) surface: A combined scanning tunneling microscopy and density functional theory study Surf. Sci. 2011, 605, L51-L55
    • (2011) Surf. Sci. , vol.605
    • Lin, Y.Y.1    Becerra-Toledo, A.E.2    Silly, F.3    Poeppelmeier, K.R.4    Castell, M.R.5    Marks, L.D.6
  • 26
    • 84862546569 scopus 로고    scopus 로고
    • C(4 × 2) and Related Structural Units on the SrTiO3(001) Surface: STM, DFT and Structure
    • Becerra-Toledo, A.; Marshall, M. S. J.; Castell, M.; Marks, L. D. c(4 × 2) and Related Structural Units on the SrTiO3(001) Surface: STM, DFT and Structure J. Chem. Phys. 2012, 136, 214701
    • (2012) J. Chem. Phys. , vol.136 , pp. 214701
    • Becerra-Toledo, A.1    Marshall, M.S.J.2    Castell, M.3    Marks, L.D.4
  • 30
    • 84859758819 scopus 로고    scopus 로고
    • Structural and Band Gap Investigation of GaN:ZnO Heterojunction Solid Solution Photocatalyst Probed by Soft X-ray Spectroscopy
    • McDermott, E. J.; Kurmaev, E. Z.; Boyko, T. D.; Finkelstein, L. D.; Green, R. J.; Maeda, K.; Domen, K.; Moewes, A. Structural and Band Gap Investigation of GaN:ZnO Heterojunction Solid Solution Photocatalyst Probed by Soft X-ray Spectroscopy J. Phys. Chem. C 2012, 116, 7694-7700
    • (2012) J. Phys. Chem. C , vol.116 , pp. 7694-7700
    • McDermott, E.J.1    Kurmaev, E.Z.2    Boyko, T.D.3    Finkelstein, L.D.4    Green, R.J.5    Maeda, K.6    Domen, K.7    Moewes, A.8
  • 32
    • 0042113153 scopus 로고
    • 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, 1133-1138
    • (1965) Phys. Rev. , vol.140 , pp. 1133-1138
    • Kohn, W.1    Sham, L.J.2
  • 33
    • 36049046910 scopus 로고
    • Thermal Properties of the Inhomogeneous Electron Gas
    • Mermin, N. D. Thermal Properties of the Inhomogeneous Electron Gas Phys. Rev. 1965, 137, A1441-A1443
    • (1965) Phys. Rev. , vol.137
    • Mermin, N.D.1
  • 34
    • 34547379997 scopus 로고
    • All-Electron and Pseudopotential Force Calculations Using the Linearized-Augmented-Plane-Wave Method
    • Yu, R. C.; Singh, D.; Krakauer, H. All-Electron And Pseudopotential Force Calculations Using The Linearized-Augmented-Plane-Wave Method Phys. Rev. B 1991, 43, 6411-6422
    • (1991) Phys. Rev. B , vol.43 , pp. 6411-6422
    • Yu, R.C.1    Singh, D.2    Krakauer, H.3
  • 35
    • 0030107348 scopus 로고    scopus 로고
    • Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN
    • Kohler, B.; Wilke, S.; Scheffler, M.; Kouba, R.; AmbroschDraxl, C. Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN Comput. Phys. Commun. 1996, 94, 31-48
    • (1996) Comput. Phys. Commun. , vol.94 , pp. 31-48
    • Kohler, B.1    Wilke, S.2    Scheffler, M.3    Kouba, R.4    Ambroschdraxl, C.5
  • 37
    • 50049090380 scopus 로고    scopus 로고
    • Robust mixing for ab initio quantum mechanical calculations
    • Marks, L. D.; Luke, D. R. Robust mixing for ab initio quantum mechanical calculations Phys. Rev. B 2008, 78, 075114
    • (2008) Phys. Rev. B , vol.78 , pp. 075114
    • Marks, L.D.1    Luke, D.R.2
  • 39
    • 84968510937 scopus 로고
    • A Class of Methods for Solving Nonlinear Simultaneous Equations
    • Broyden, C. G. A Class of Methods for Solving Nonlinear Simultaneous Equations Math. Comput.-Math. Comput. 1965, 19, 577-593
    • (1965) Math. Comput. -Math. Comput. , vol.19 , pp. 577-593
    • Broyden, C.G.1
  • 40
    • 0016917827 scopus 로고
    • Optimal Conditioning of Self-Scaling Variable Metric Algorithms
    • Oren, S. S.; Spedicato, E. Optimal Conditioning of Self-Scaling Variable Metric Algorithms Math. Program. 1976, 10, 70-90
    • (1976) Math. Program. , vol.10 , pp. 70-90
    • Oren, S.S.1    Spedicato, E.2
  • 41
    • 0039087062 scopus 로고
    • Some Classes of Variationally Derived Quasi-Newton Methods for Systems of Non-Linear Algebraic Equations
    • Spedicato, E.; Greenstadt, J. Some Classes Of Variationally Derived Quasi-Newton Methods For Systems Of Non-Linear Algebraic Equations Numer. Math. 1978, 29, 363-380
    • (1978) Numer. Math. , vol.29 , pp. 363-380
    • Spedicato, E.1    Greenstadt, J.2
  • 42
    • 0034545378 scopus 로고    scopus 로고
    • Practical quasi-Newton methods for solving nonlinear systems
    • Martinez, J. M. Practical quasi-Newton methods for solving nonlinear systems J. Comput. Appl. Math. 2000, 124, 97-121
    • (2000) J. Comput. Appl. Math. , vol.124 , pp. 97-121
    • Martinez, J.M.1
  • 43
    • 84966251980 scopus 로고
    • A Family of Variable-Metric Methods Derived by Variational Means
    • Goldfarb, D. A Family Of Variable-Metric Methods Derived By Variational Means Math. Comput.-Math. Comput. 1970, 24, 23-26
    • (1970) Math. Comput. -Math. Comput. , vol.24 , pp. 23-26
    • Goldfarb, D.1
  • 45
    • 0000426239 scopus 로고
    • Stable Variant of Secant Method for Solving Nonlinear Equations
    • Gragg, W. B.; Stewart, G. W. Stable Variant of Secant Method for Solving Nonlinear Equations SIAM J. Numer. Anal. 1976, 13, 889-903
    • (1976) SIAM J. Numer. Anal. , vol.13 , pp. 889-903
    • Gragg, W.B.1    Stewart, G.W.2
  • 46
    • 0001765433 scopus 로고
    • Least Change Secant Updates for Quasi-Newton Methods
    • Dennis, J. E.; Schnabel, R. B. Least Change Secant Updates for Quasi-Newton Methods SIAM Rev. 1979, 21, 443-459
    • (1979) SIAM Rev. , vol.21 , pp. 443-459
    • Dennis, J.E.1    Schnabel, R.B.2
  • 47
    • 0000947761 scopus 로고
    • Convergence Theorems for Least-Change Secant Update Methods
    • Dennis, J. E.; Walker, H. F. Convergence Theorems for Least-Change Secant Update Methods SIAM J. Numer. Anal. 1981, 18, 949-987
    • (1981) SIAM J. Numer. Anal. , vol.18 , pp. 949-987
    • Dennis, J.E.1    Walker, H.F.2
  • 48
    • 84984075899 scopus 로고
    • On Superlinear Convergence of Some Stable Variants of the Secant Method
    • Burdakov, O. P. On Superlinear Convergence of Some Stable Variants of the Secant Method Z. Angew. Math. Mech. 1986, 66, 615-622
    • (1986) Z. Angew. Math. Mech. , vol.66 , pp. 615-622
    • Burdakov, O.P.1
  • 49
    • 84966215619 scopus 로고
    • Local Convergence Theory of Inexact Newton Methods Based on Structured Least Change Updates
    • Martinez, J. M. Local Convergence Theory of Inexact Newton Methods Based on Structured Least Change Updates Math. Comput.-Math. Comput. 1990, 55, 143-167
    • (1990) Math. Comput. -Math. Comput. , vol.55 , pp. 143-167
    • Martinez, J.M.1
  • 51
    • 84973022113 scopus 로고
    • Convergence properties of the inverse column-updating method
    • Lopes, V. L. R.; Martinez, J. M. Convergence properties of the inverse column-updating method Optim. Method. Soft. 1995, 6, 127-144
    • (1995) Optim. Method. Soft. , vol.6 , pp. 127-144
    • Lopes, V.L.R.1    Martinez, J.M.2
  • 52
    • 0030674719 scopus 로고    scopus 로고
    • Numerical experience with Newton-like methods for nonlinear algebraic systems
    • Spedicato, E.; Huang, Z. Numerical experience with Newton-like methods for nonlinear algebraic systems Computing 1997, 58, 69-89
    • (1997) Computing , vol.58 , pp. 69-89
    • Spedicato, E.1    Huang, Z.2
  • 53
    • 0034544838 scopus 로고    scopus 로고
    • Variable metric methods for unconstrained optimization and nonlinear least squares
    • Luksan, L.; Spedicato, E. Variable metric methods for unconstrained optimization and nonlinear least squares J. Comput. Appl. Math. 2000, 124, 61-95
    • (2000) J. Comput. Appl. Math. , vol.124 , pp. 61-95
    • Luksan, L.1    Spedicato, E.2
  • 58
    • 84986524957 scopus 로고
    • Convergence Acceleration of Iterative Sequences -The Case of Scf Iteration
    • Pulay, P. Convergence Acceleration Of Iterative Sequences-The Case Of Scf Iteration Chem. Phys. Lett. 1980, 73, 393-398
    • (1980) Chem. Phys. Lett. , vol.73 , pp. 393-398
    • Pulay, P.1
  • 60
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865-3868
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 61
    • 0002010637 scopus 로고
    • Multiconfigurational Relativisitic Dirac-Fock Program
    • Desclaux, J. P. Multiconfigurational Relativisitic Dirac-Fock Program Comput. Phys. Commun. 1975, 9, 31-45
    • (1975) Comput. Phys. Commun. , vol.9 , pp. 31-45
    • Desclaux, J.P.1
  • 62
    • 43049091577 scopus 로고    scopus 로고
    • Unraveling the structure of the h-BN/Rh(111) nanomesh with ab initio calculations
    • Laskowski, R.; Blaha, P. Unraveling the structure of the h-BN/Rh(111) nanomesh with ab initio calculations J. Phys.: Condens. Matter 2008, 20, 064207
    • (2008) J. Phys.: Condens. Matter , vol.20 , pp. 064207
    • Laskowski, R.1    Blaha, P.2
  • 63
    • 77954867863 scopus 로고    scopus 로고
    • Ab initio study of h-BN nanomeshes on Ru(001), Rh(111), and Pt(111)
    • Laskowski, R.; Blaha, P. Ab initio study of h-BN nanomeshes on Ru(001), Rh(111), and Pt(111) Phys. Rev. B 2010, 81, 075418
    • (2010) Phys. Rev. B , vol.81 , pp. 075418
    • Laskowski, R.1    Blaha, P.2
  • 64
    • 79551568096 scopus 로고    scopus 로고
    • Adaptive Smearing for Brillouin Zone Integration
    • Bjorkman, T.; Granas, O. Adaptive Smearing for Brillouin Zone Integration Int. J. Quantum Chem. 2011, 111, 1025-1030
    • (2011) Int. J. Quantum Chem. , vol.111 , pp. 1025-1030
    • Bjorkman, T.1    Granas, O.2
  • 65
    • 55849136587 scopus 로고    scopus 로고
    • Using simplex gradients of nonsmooth functions in direct search methods
    • Custodio, A. L.; Dennis, J. E.; Vicente, L. N. Using simplex gradients of nonsmooth functions in direct search methods IMA J. Numer. Anal. 2008, 28, 770-784
    • (2008) IMA J. Numer. Anal. , vol.28 , pp. 770-784
    • Custodio, A.L.1    Dennis, J.E.2    Vicente, L.N.3
  • 66
    • 80052260621 scopus 로고    scopus 로고
    • An analysis for the DIIS acceleration method used in quantum chemistry calculations
    • Rohwedder, T.; Schneider, R. An analysis for the DIIS acceleration method used in quantum chemistry calculations J. Math. Chem. 2011, 49, 1889-1914
    • (2011) J. Math. Chem. , vol.49 , pp. 1889-1914
    • Rohwedder, T.1    Schneider, R.2
  • 68
    • 0003713964 scopus 로고    scopus 로고
    • 2 nd ed. Athena Scientific: Nashua, NH
    • Bertsekas, D. P. Nonlinear Programming, 2 nd ed.; Athena Scientific: Nashua, NH, 2004; p 780.
    • (2004) Nonlinear Programming , pp. 780
    • Bertsekas, D.P.1
  • 70
    • 0642270465 scopus 로고
    • Dielectric Band-Structure of Crystals -General-Properties and Calculations for Silicon
    • Car, R.; Tosatti, E.; Baroni, S.; Leelaprute, S. Dielectric Band-Structure Of Crystals-General-Properties And Calculations For Silicon Phys. Rev. B 1981, 24, 985-999
    • (1981) Phys. Rev. B , vol.24 , pp. 985-999
    • Car, R.1    Tosatti, E.2    Baroni, S.3    Leelaprute, S.4
  • 71
    • 0000435204 scopus 로고
    • Dielectric Matrix Scheme for Fast Convergence in Self-Consistent Electronic-Structure Calculations
    • Ho, K. M.; Ihm, J.; Joannopoulos, J. D. Dielectric Matrix Scheme for Fast Convergence in Self-Consistent Electronic-Structure Calculations Phys. Rev. B 1982, 25, 4260-4262
    • (1982) Phys. Rev. B , vol.25 , pp. 4260-4262
    • Ho, K.M.1    Ihm, J.2    Joannopoulos, J.D.3
  • 72
    • 33744681542 scopus 로고
    • Abinitio Static Dielectric Matrices from the Density-Functional Approach 0.1. Formulation and Application to Semiconductors and Insulators
    • Hybertsen, M. S.; Louie, S. G. Abinitio Static Dielectric Matrices From The Density-Functional Approach 0.1. Formulation And Application To Semiconductors And Insulators Phys. Rev. B 1987, 35, 5585-5601
    • (1987) Phys. Rev. B , vol.35 , pp. 5585-5601
    • Hybertsen, M.S.1    Louie, S.G.2
  • 73
    • 84987111423 scopus 로고
    • A Model Calculation of the Dielectric Band-Structure of Diamond and Silicon
    • Castro, J. D. E.; Muniz, R. B.; Oliveira, L. E. A Model Calculation Of The Dielectric Band-Structure Of Diamond And Silicon Phys. Status Solidi B 1990, 158, 743-752
    • (1990) Phys. Status Solidi B , vol.158 , pp. 743-752
    • Castro, J.D.E.1    Muniz, R.B.2    Oliveira, L.E.3
  • 74
    • 21244453608 scopus 로고    scopus 로고
    • Eigenfunctions of the inverse dielectric functions and response functions of silicon and argon
    • Galamic-Mulaomerovic, S.; Hogan, C. D.; Patterson, C. H. Eigenfunctions of the inverse dielectric functions and response functions of silicon and argon Phys. Status Solidi A 2001, 188, 1291-1296
    • (2001) Phys. Status Solidi A , vol.188 , pp. 1291-1296
    • Galamic-Mulaomerovic, S.1    Hogan, C.D.2    Patterson, C.H.3
  • 75
    • 67649946014 scopus 로고    scopus 로고
    • Iterative calculations of dielectric eigenvalue spectra
    • Wilson, H. F.; Lu, D. Y.; Gygi, F.; Galli, G. Iterative calculations of dielectric eigenvalue spectra Phys. Rev. B 2009, 79, 245106
    • (2009) Phys. Rev. B , vol.79 , pp. 245106
    • Wilson, H.F.1    Lu, D.Y.2    Gygi, F.3    Galli, G.4
  • 76
    • 0035535380 scopus 로고    scopus 로고
    • Phonons and related crystal properties from density-functional perturbation theory
    • Baroni, S.; de Gironcoli, S.; Dal Corso, A.; Giannozzi, P. Phonons and related crystal properties from density-functional perturbation theory Rev. Mod. Phys. 2001, 73, 515-562
    • (2001) Rev. Mod. Phys. , vol.73 , pp. 515-562
    • Baroni, S.1    De Gironcoli, S.2    Dal Corso, A.3    Giannozzi, P.4
  • 77
    • 78649586225 scopus 로고    scopus 로고
    • Electronic structure of solids with WIEN2k
    • Schwarz, K.; Blaha, P.; Trickey, S. B. Electronic structure of solids with WIEN2k Mol. Phys. 2010, 108, 3147-3166
    • (2010) Mol. Phys. , vol.108 , pp. 3147-3166
    • Schwarz, K.1    Blaha, P.2    Trickey, S.B.3
  • 78
    • 78649442893 scopus 로고    scopus 로고
    • Iterative diagonalization in augmented plane wave based methods in electronic structure calculations
    • Blaha, P.; Hofstatter, H.; Koch, O.; Laskowski, R.; Schwarz, K. Iterative diagonalization in augmented plane wave based methods in electronic structure calculations J. Comput. Phys. 2010, 229, 453-460
    • (2010) J. Comput. Phys. , vol.229 , pp. 453-460
    • Blaha, P.1    Hofstatter, H.2    Koch, O.3    Laskowski, R.4    Schwarz, K.5
  • 79
    • 0001184391 scopus 로고
    • Matrix Conditioning and Non-Linear Optimization
    • Shanno, D. F.; Phua, K. H. Matrix Conditioning and Non-Linear Optimization Math. Program. 1978, 14, 149-160
    • (1978) Math. Program. , vol.14 , pp. 149-160
    • Shanno, D.F.1    Phua, K.H.2
  • 81
    • 33749832261 scopus 로고    scopus 로고
    • Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides
    • Tran, F.; Blaha, P.; Schwarz, K.; Novak, P. Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides Phys. Rev. B 2006, 74, 155108
    • (2006) Phys. Rev. B , vol.74 , pp. 155108
    • Tran, F.1    Blaha, P.2    Schwarz, K.3    Novak, P.4
  • 82
    • 0041356704 scopus 로고
    • Fonctions convexes duales et points proximaux dans un espace hilbertien
    • Moreau, J. Fonctions convexes duales et points proximaux dans un espace hilbertien Acad. Sci. Paris 1962, C.R. 255, 2897-2899
    • (1962) Acad. Sci. Paris , vol.255 , pp. 2897-2899
    • Moreau, J.1
  • 83
    • 0000043665 scopus 로고
    • Solution of incorrectly formulated problems and the regularization method
    • Tikonov, A. N. Solution of incorrectly formulated problems and the regularization method Dokl. Akad. Nauk SSSR 1963, 151, 501-504
    • (1963) Dokl. Akad. Nauk SSSR , vol.151 , pp. 501-504
    • Tikonov, A.N.1
  • 84
    • 84942484786 scopus 로고
    • Ridge Regression -Biased Estimation for Nonorthogonal Problems
    • Hoerl, A. E.; Kennard, R. W. Ridge Regression-Biased Estimation for Nonorthogonal Problems Technometrics 1970, 12, 55-67
    • (1970) Technometrics , vol.12 , pp. 55-67
    • Hoerl, A.E.1    Kennard, R.W.2
  • 86
    • 32044449925 scopus 로고
    • Generalized Cross-Validation as a Method for Choosing a Good Ridge Parameter
    • Golub, G. H.; Heath, M.; Wahba, G. Generalized Cross-Validation as a Method for Choosing a Good Ridge Parameter Technometrics 1979, 21, 215-223
    • (1979) Technometrics , vol.21 , pp. 215-223
    • Golub, G.H.1    Heath, M.2    Wahba, G.3
  • 87
    • 0018505838 scopus 로고
    • 2 New Unconstrained Optimization Algorithms Which Use Function and Gradient Values
    • Dennis, J. E.; Mei, H. H. W. 2 New Unconstrained Optimization Algorithms Which Use Function And Gradient Values J. Optimiz. Theor. Appl. 1979, 28, 453-482
    • (1979) J. Optimiz. Theor. Appl. , vol.28 , pp. 453-482
    • Dennis, J.E.1    Mei, H.H.W.2
  • 88
    • 0002663672 scopus 로고
    • Quasi-Newton Methods, Motivation and Theory
    • Dennis, J. E.; More, J. J. Quasi-Newton Methods, Motivation And Theory SIAM Rev. 1977, 19, 46-89
    • (1977) SIAM Rev. , vol.19 , pp. 46-89
    • Dennis, J.E.1    More, J.J.2
  • 90
    • 84976747891 scopus 로고
    • Algorithm 573 -Nl2sol -An Adaptive Non-Linear Least-Squares Algorithm E4
    • Dennis, J. E.; Gay, D. M.; Welsch, R. E. Algorithm 573-Nl2sol-An Adaptive Non-Linear Least-Squares Algorithm E4 ACM Trans. Math. Softw. 1981, 7, 369-383
    • (1981) ACM Trans. Math. Softw. , vol.7 , pp. 369-383
    • Dennis, J.E.1    Gay, D.M.2    Welsch, R.E.3
  • 91
    • 34548074471 scopus 로고    scopus 로고
    • Enhancing structure relaxations for first-principles codes: An approximate Hessian approach
    • Rondinelli, J.; Bin, D.; Marks, L. D. Enhancing structure relaxations for first-principles codes: an approximate Hessian approach Comput. Mater. Sci. 2007, 40, 345-353
    • (2007) Comput. Mater. Sci. , vol.40 , pp. 345-353
    • Rondinelli, J.1    Bin, D.2    Marks, L.D.3
  • 92
    • 62149101057 scopus 로고    scopus 로고
    • Water-driven structural evolution of the polar MgO (111) surface: An integrated experimental and theoretical approach
    • Ciston, J.; Subramanian, A.; Marks, L. D. Water-driven structural evolution of the polar MgO (111) surface: An integrated experimental and theoretical approach Phys. Rev. B 2009, 79, 085421
    • (2009) Phys. Rev. B , vol.79 , pp. 085421
    • Ciston, J.1    Subramanian, A.2    Marks, L.D.3
  • 95
    • 0035883513 scopus 로고    scopus 로고
    • Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations
    • Raczkowski, D.; Canning, A.; Wang, L. W. Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations Phys. Rev. B 2001, 6412, 121101
    • (2001) Phys. Rev. B , vol.6412 , pp. 121101
    • Raczkowski, D.1    Canning, A.2    Wang, L.W.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.