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Volumn 3, Issue 14, 2012, Pages 1916-1920

Calculating the lifetimes of metastable states with complex density functional theory

Author keywords

[No Author keywords available]

Indexed keywords

BOUND STATE; COMPLEX ABSORBING POTENTIALS; COMPLEX ENERGY; EXCHANGE-CORRELATION FUNCTIONALS; FUNCTIONALS; IN-LINE; KOHN SHAM METHODS; META-STABLE STATE; METASTABLE SYSTEMS; NITROGEN MOLECULE; RESONANCE POSITION; UNBOUND STATE;

EID: 84864044171     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz3006805     Document Type: Article
Times cited : (50)

References (38)
  • 1
    • 36749104613 scopus 로고
    • Applicability of Self-Consistent Field Techniques Based on the Complex Coordinate Method to Metastable Electronic States
    • McCurdy, C.; Rescigno, T.; Davidson, E.; Lauderdale, J. Applicability of Self-Consistent Field Techniques Based on the Complex Coordinate Method to Metastable Electronic States J. Chem. Phys. 1980, 73, 3268-3273
    • (1980) J. Chem. Phys. , vol.73 , pp. 3268-3273
    • McCurdy, C.1    Rescigno, T.2    Davidson, E.3    Lauderdale, J.4
  • 2
    • 0004232728 scopus 로고
    • - Resonances: Basis Set and Configuration List Dependence
    • - Resonances: Basis Set and Configuration List Dependence Int. J. Quantum Chem. 1983, 23, 1723-1738
    • (1983) Int. J. Quantum Chem. , vol.23 , pp. 1723-1738
    • Chuljian, D.1    Simons, J.2
  • 6
    • 0010348980 scopus 로고
    • - at the Self-Consistent-Field Level
    • - at the Self-Consistent-Field Level Phys. Rev. A 1982, 25, 2529-2538
    • (1982) Phys. Rev. A , vol.25 , pp. 2529-2538
    • McCurdy, C.1    Mowrey, R.2
  • 8
    • 74549195138 scopus 로고    scopus 로고
    • Obtaining Positions and Widths of Scattering Resonances from a Complex Multiconfigurational Self-Consistent Field State Using the M1 Method
    • Samanta, K.; Yeager, D. Obtaining Positions and Widths of Scattering Resonances from a Complex Multiconfigurational Self-Consistent Field State Using the M1 Method Int. J. Quantum Chem. 2010, 110, 798-812
    • (2010) Int. J. Quantum Chem. , vol.110 , pp. 798-812
    • Samanta, K.1    Yeager, D.2
  • 9
    • 0003282497 scopus 로고
    • A Class of Analytic Perturbations for One-Body Schrödinger Hamiltonians
    • Aguilar, J.; Combes, J. A Class of Analytic Perturbations for One-Body Schrödinger Hamiltonians Commun. Math. Phys. 1971, 22, 269-279
    • (1971) Commun. Math. Phys. , vol.22 , pp. 269-279
    • Aguilar, J.1    Combes, J.2
  • 10
    • 0000027846 scopus 로고
    • Spectral Properties of Many-Body Schrödinger Operators with Dilatation-Analytic Interactions
    • Balslev, E.; Combes, J. Spectral Properties of Many-Body Schrödinger Operators with Dilatation-Analytic Interactions Commun. Math. Phys. 1971, 22, 280-294
    • (1971) Commun. Math. Phys. , vol.22 , pp. 280-294
    • Balslev, E.1    Combes, J.2
  • 11
    • 0001273971 scopus 로고
    • The Definition of Molecular Resonance Curves by the Method of Exterior Complex Scaling
    • Simon, B. The Definition of Molecular Resonance Curves by the Method of Exterior Complex Scaling Phys. Lett. A 1979, 71, 211-214
    • (1979) Phys. Lett. A , vol.71 , pp. 211-214
    • Simon, B.1
  • 12
    • 0000183816 scopus 로고
    • Resonance Properties of Complex-Rotated Hamiltonians
    • Moiseyev, N.; Certain, P.; Weinhold, F. Resonance Properties of Complex-Rotated Hamiltonians Mol. Phys. 1978, 36, 1613-1630
    • (1978) Mol. Phys. , vol.36 , pp. 1613-1630
    • Moiseyev, N.1    Certain, P.2    Weinhold, F.3
  • 13
    • 0001023340 scopus 로고    scopus 로고
    • Quantum Theory of Resonances: Calculating Energies, Widths and Cross-Sections by Complex Scaling
    • Moiseyev, N. Quantum Theory of Resonances: Calculating Energies, Widths and Cross-Sections by Complex Scaling Phys. Rep. 1998, 302, 211-293
    • (1998) Phys. Rep. , vol.302 , pp. 211-293
    • Moiseyev, N.1
  • 14
    • 3643074038 scopus 로고
    • The Method of Complex Coordinate Rotation and Its Applications to Atomic Collision Processes
    • Ho, Y. The Method of Complex Coordinate Rotation and Its Applications to Atomic Collision Processes Phys. Rep. 1983, 99, 1-68
    • (1983) Phys. Rep. , vol.99 , pp. 1-68
    • Ho, Y.1
  • 15
    • 0001563377 scopus 로고
    • Complex Coordinates in the Theory of Atomic and Molecular Structure and Dynamics
    • Reinhardt, W. Complex Coordinates in the Theory of Atomic and Molecular Structure and Dynamics Annu. Rev. Phys. Chem. 1982, 33, 223-255
    • (1982) Annu. Rev. Phys. Chem. , vol.33 , pp. 223-255
    • Reinhardt, W.1
  • 16
    • 0027719622 scopus 로고
    • Calculation of Resonance Energies and Widths Using the Complex Absorbing Potential Method
    • Riss, U.; Meyer, H. Calculation of Resonance Energies and Widths Using the Complex Absorbing Potential Method J. Phys. B 1993, 26, 4503-4536
    • (1993) J. Phys. B , vol.26 , pp. 4503-4536
    • Riss, U.1    Meyer, H.2
  • 17
    • 0036334190 scopus 로고    scopus 로고
    • Non-Hermitian Electronic Theory and Applications to Clusters
    • Santra, R.; Cederbaum, L. Non-Hermitian Electronic Theory and Applications to Clusters Phys. Rep. 2002, 368, 1-117
    • (2002) Phys. Rep. , vol.368 , pp. 1-117
    • Santra, R.1    Cederbaum, L.2
  • 18
    • 0037159070 scopus 로고    scopus 로고
    • Complex Absorbing Potentials in the Framework of Electron Propagator Theory. I. General Formalism
    • Santra, R.; Cederbaum, L. Complex Absorbing Potentials in the Framework of Electron Propagator Theory. I. General Formalism J. Chem. Phys. 2002, 117, 5511-5521
    • (2002) J. Chem. Phys. , vol.117 , pp. 5511-5521
    • Santra, R.1    Cederbaum, L.2
  • 22
    • 33749363906 scopus 로고    scopus 로고
    • Density Functional Theory of Complex Transition Densities
    • Ernzerhof, M. Density Functional Theory of Complex Transition Densities J. Chem. Phys. 2006, 125, 124104
    • (2006) J. Chem. Phys. , vol.125 , pp. 124104
    • Ernzerhof, M.1
  • 23
    • 84863229424 scopus 로고    scopus 로고
    • Open-System Kohn-Sham Density Functional Theory
    • Zhou, Y.; Ernzerhof, M. Open-System Kohn-Sham Density Functional Theory J. Chem. Phys. 2012, 136, 094105
    • (2012) J. Chem. Phys. , vol.136 , pp. 094105
    • Zhou, Y.1    Ernzerhof, M.2
  • 24
    • 34547731387 scopus 로고    scopus 로고
    • Existence of Density Functionals for Excited States and Resonances
    • Giraud, B.; Kato, K.; Ohnishi, A.; Rombouts, S. Existence of Density Functionals for Excited States and Resonances Phys. Lett. B 2007, 652, 69-72
    • (2007) Phys. Lett. B , vol.652 , pp. 69-72
    • Giraud, B.1    Kato, K.2    Ohnishi, A.3    Rombouts, S.4
  • 25
    • 33847666348 scopus 로고    scopus 로고
    • Hohenberg-Kohn Theorem for the Lowest-Energy Resonance of Unbound Systems
    • Wasserman, A.; Moiseyev, N. Hohenberg-Kohn Theorem for the Lowest-Energy Resonance of Unbound Systems Phys. Rev. Lett. 2007, 98, 93003
    • (2007) Phys. Rev. Lett. , vol.98 , pp. 93003
    • Wasserman, A.1    Moiseyev, N.2
  • 26
    • 77149149121 scopus 로고    scopus 로고
    • Resonance Lifetimes from Complex Densities
    • Whitenack, D. L.; Wasserman, A. Resonance Lifetimes from Complex Densities J. Phys. Chem. Lett. 2009, 1, 407-411
    • (2009) J. Phys. Chem. Lett. , vol.1 , pp. 407-411
    • Whitenack, D.L.1    Wasserman, A.2
  • 27
    • 80054751597 scopus 로고    scopus 로고
    • Density Functional Resonance Theory of Unbound Electronic Systems
    • Whitenack, D.; Wasserman, A. Density Functional Resonance Theory of Unbound Electronic Systems Phys. Rev. Lett. 2011, 107, 163002
    • (2011) Phys. Rev. Lett. , vol.107 , pp. 163002
    • Whitenack, D.1    Wasserman, A.2
  • 28
    • 34547211772 scopus 로고    scopus 로고
    • Modeling Temporary Anions in Density Functional Theory: Calculation of the Fukui Function
    • Tozer, D.; De Proft, F. Modeling Temporary Anions in Density Functional Theory: Calculation of the Fukui Function J. Chem. Phys. 2007, 127, 34108
    • (2007) J. Chem. Phys. , vol.127 , pp. 34108
    • Tozer, D.1    De Proft, F.2
  • 29
    • 77957897778 scopus 로고    scopus 로고
    • Negative Electron Affinities from DFT: Fluorination of Ethylene
    • Peach, M.; De Proft, F.; Tozer, D. Negative Electron Affinities from DFT: Fluorination of Ethylene J. Phys. Chem. Lett. 2010, 1, 2826-2831
    • (2010) J. Phys. Chem. Lett. , vol.1 , pp. 2826-2831
    • Peach, M.1    De Proft, F.2    Tozer, D.3
  • 30
    • 0018605084 scopus 로고
    • Universal Variational Functionals of Electron Densities, First-Order Density Matrices, and Natural Spin-Orbitals and Solution of the v-Representability Problem
    • Levy, M. Universal Variational Functionals of Electron Densities, First-Order Density Matrices, and Natural Spin-Orbitals and Solution of the v-Representability Problem Proc. Natl. Acad. Sci. U.S.A. 1979, 76, 6062-6065
    • (1979) Proc. Natl. Acad. Sci. U.S.A. , vol.76 , pp. 6062-6065
    • Levy, M.1
  • 31
    • 0038626673 scopus 로고    scopus 로고
    • revision G. 08; Gaussian, Inc. Pittsburgh, PA
    • Frisch, M. J., Gaussian 03, revision G. 08; Gaussian, Inc.: Pittsburgh, PA, 2003.
    • (2003) Gaussian 03
    • Frisch, M.J.1
  • 32
    • 0000384397 scopus 로고
    • Asymptotic Behavior of Atomic and Molecular Wave Functions
    • Katriel, J.; Davidson, E. Asymptotic Behavior of Atomic and Molecular Wave Functions Proc. Natl. Acad. Sci. U.S.A. 1980, 77, 4403-4406
    • (1980) Proc. Natl. Acad. Sci. U.S.A. , vol.77 , pp. 4403-4406
    • Katriel, J.1    Davidson, E.2
  • 33
    • 0001705953 scopus 로고    scopus 로고
    • Long-Range Asymptotic Behavior of Ground-State Wave Functions, One-Matrices, and Pair Densities
    • Ernzerhof, M.; Burke, K.; Perdew, J. Long-Range Asymptotic Behavior of Ground-State Wave Functions, One-Matrices, and Pair Densities J. Chem. Phys. 1996, 105, 2798-2803
    • (1996) J. Chem. Phys. , vol.105 , pp. 2798-2803
    • Ernzerhof, M.1    Burke, K.2    Perdew, J.3
  • 34
    • 0000216001 scopus 로고
    • Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis
    • Vosko, S.; 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.1    Wilk, L.2    Nusair, M.3
  • 35
    • 0035917483 scopus 로고    scopus 로고
    • Efficient Method to Perform CAP/CI Calculations for Temporary Anions
    • Sommerfeld, T.; Santra, R. Efficient Method to Perform CAP/CI Calculations for Temporary Anions Int. J. Quantum Chem. 2001, 82, 218-226
    • (2001) Int. J. Quantum Chem. , vol.82 , pp. 218-226
    • Sommerfeld, T.1    Santra, R.2
  • 36
    • 0000711576 scopus 로고
    • g Resonance
    • g Resonance Phys. Rev. A 1989, 40, 5605-5613
    • (1989) Phys. Rev. A , vol.40 , pp. 5605-5613
    • Meyer, H.1
  • 38
    • 84859793000 scopus 로고    scopus 로고
    • Density Functional Theory for Fractional Particle Number: Derivative Discontinuity of the Energy at the Maximum Number of Bound Electrons
    • Whitenack, D. L.; Zhang, Y.; Wasserman, A. Density Functional Theory for Fractional Particle Number: Derivative Discontinuity of the Energy at the Maximum Number of Bound Electrons Phys. Rev. A 2012, 85, 042504
    • (2012) Phys. Rev. A , vol.85 , pp. 042504
    • Whitenack, D.L.1    Zhang, Y.2    Wasserman, A.3


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