クープマンズの定理 (Japanese Wikipedia)
Analysis of information sources in references of the Wikipedia article "クープマンズの定理" in Japanese language version.
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- Jensen, Frank (1990). Introduction to Computational Chemistry. Wiley. pp. 64–65. ISBN 978-0-471-98425-2
- Fulde, Peter (1995). Electron correlations in molecules and solids. Springer. pp. 25–26. ISBN 978-3-540-59364-5
arxiv.org
- Tsuchimochi, Takashi; Scuseria, Gustavo E. (2010). “Communication: ROHF theory made simple”. The Journal of Chemical Physics 133 (14): 141102. arXiv:1008.1607. Bibcode: 2010JChPh.133n1102T. doi:10.1063/1.3503173. PMID 20949979.
- Baer, R.; Livshits, E.; Salzner, U. (2010). “"Tuned" Range-separated hybrids in density functional theory”. Annual Review of Physical Chemistry 61: 85–109. doi:10.1146/annurev.physchem.012809.103321. hdl:11693/22326. PMID 20055678.Stein, T.; Eisenberg, H.; Kronik, L.; Baer, R. (2010). “Fundamental gaps of finite systems from the eigenvalues of a generalized Kohn-Sham method”. Physical Review Letters 105 (26): 266802. arXiv:1006.5420. Bibcode: 2010PhRvL.105z6802S. doi:10.1103/PhysRevLett.105.266802. PMID 21231698. Kornik, L.; Stein, T.; Refaely-Abramson, S.; Baer, R. (2012). “Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals”. Journal of Chemical Theory and Computation 8 (5): 1515–31. doi:10.1021/ct2009363. PMID 26593646.
- Stein, Tamar; Autschbach, Jochen; Govind, Niranjan; Kronik, Leeor; Baer, Roi (2012). “Curvature and frontier orbital energies in density functional theory”. The Journal of Physical Chemistry Letters 3 (24): 3740–4. arXiv:1208.1496. doi:10.1021/jz3015937. PMID 26291104.
bilkent.edu.tr
repository.bilkent.edu.tr
- Salzner, U.; Baer, R. (2009). “Koopmans' springs to life”. The Journal of Chemical Physics 131 (23): 231101–4. Bibcode: 2009JChPh.131w1101S. doi:10.1063/1.3269030. hdl:11693/11792. PMID 20025305.
doi.org
- Koopmans, Tjalling (1934). “Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den einzelnen Elektronen eines Atoms”. Physica 1 (1–6): 104–113. Bibcode: 1934Phy.....1..104K. doi:10.1016/S0031-8914(34)90011-2.
- Politzer, Peter; Abu-Awwad, Fakher (1998). “A comparative analysis of Hartree–Fock and Kohn–Sham orbital energies”. Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 99 (2): 83–87. doi:10.1007/s002140050307.
- Hamel, Sebastien; Duffy, Patrick; Casida, Mark E.; Salahub, Dennis R. (2002). “Kohn–Sham orbitals and orbital energies: fictitious constructs but good approximations all the same”. Journal of Electron Spectroscopy and Related Phenomena 123 (2–3): 345–363. doi:10.1016/S0368-2048(02)00032-4.
- Zhang, Gang; Musgrave, Charles B. (2007). “Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations”. The Journal of Physical Chemistry A 111 (8): 1554–1561. Bibcode: 2007JPCA..111.1554Z. doi:10.1021/jp061633o. PMID 17279730.
- Duke, Brian J.; O'Leary, Brian (1995). “Non-Koopmans' Molecules”. Journal of Chemical Education 72 (6): 501. Bibcode: 1995JChEd..72..501D. doi:10.1021/ed072p501.
- Plakhutin, B. N.; Gorelik, E. V.; Breslavskaya, N. N. (2006). “Koopmans' theorem in the ROHF method: Canonical form for the Hartree-Fock Hamiltonian”. The Journal of Chemical Physics 125 (20): 204110. Bibcode: 2006JChPh.125t4110P. doi:10.1063/1.2393223. PMID 17144693.
- Davidson, Ernest R.; Plakhutin, Boris N. (2010). “Koopmans's theorem in the restricted open-shell Hartree–Fock method. II. The second canonical set for orbitals and orbital energies”. The Journal of Chemical Physics 132 (18): 184110. Bibcode: 2010JChPh.132r4110D. doi:10.1063/1.3418615.
- Plakhutin, Boris N.; Davidson, Ernest R. (2009). “Koopmans' Theorem in the Restricted Open-Shell Hartree−Fock Method. 1. A Variational Approach†”. The Journal of Physical Chemistry A 113 (45): 12386–12395. Bibcode: 2009JPCA..11312386P. doi:10.1021/jp9002593. PMID 19459641.
- Glaesemann, Kurt R.; Schmidt, Michael W. (2010). “On the Ordering of Orbital Energies in High-Spin ROHF†”. The Journal of Physical Chemistry A 114 (33): 8772–8777. Bibcode: 2010JPCA..114.8772G. doi:10.1021/jp101758y. PMID 20443582.
- Tsuchimochi, Takashi; Scuseria, Gustavo E. (2010). “Communication: ROHF theory made simple”. The Journal of Chemical Physics 133 (14): 141102. arXiv:1008.1607. Bibcode: 2010JChPh.133n1102T. doi:10.1063/1.3503173. PMID 20949979.
- Perdew, John P.; Parr, Robert G.; Levy, Mel; Balduz, Jr., Jose L. (1982). “Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy”. Physical Review Letters 49 (23): 1691–1694. Bibcode: 1982PhRvL..49.1691P. doi:10.1103/PhysRevLett.49.1691.
- Perdew, John P.; Levy, Mel (1997). “Comment on "Significance of the highest occupied Kohn–Sham eigenvalue"”. Physical Review B 56 (24): 16021–16028. Bibcode: 1997PhRvB..5616021P. doi:10.1103/PhysRevB.56.16021.
- Kleinman, Leonard (1997). “Significance of the highest occupied Kohn-Sham eigenvalue”. Physical Review B 56 (19): 12042. Bibcode: 1997PhRvB..5612042K. doi:10.1103/PhysRevB.56.12042.
- Kleinman, Leonard (1997). “Reply to "Comment on 'Significance of the highest occupied Kohn-Sham eigenvalue' "”. Physical Review B 56 (24): 16029. Bibcode: 1997PhRvB..5616029K. doi:10.1103/PhysRevB.56.16029.
- Almbladh, C. -O.; von Barth, U. (1985). “Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues”. Physical Review B 31 (6): 3231–3244. Bibcode: 1985PhRvB..31.3231A. doi:10.1103/PhysRevB.31.3231. PMID 9936207.
- Savin, A; Umrigar, C.J; Gonze, Xavier (1998). “Relationship of Kohn–Sham eigenvalues to excitation energies”. Chemical Physics Letters 288 (2–4): 391. Bibcode: 1998CPL...288..391S. doi:10.1016/S0009-2614(98)00316-9.
- Levy, Mel; Perdew, John P; Sahni, Viraht (1984). “Exact differential equation for the density and ionization energy of a many-particle system”. Physical Review A 30 (5): 2745. Bibcode: 1984PhRvA..30.2745L. doi:10.1103/PhysRevA.30.2745.
- Salzner, U.; Baer, R. (2009). “Koopmans' springs to life”. The Journal of Chemical Physics 131 (23): 231101–4. Bibcode: 2009JChPh.131w1101S. doi:10.1063/1.3269030. hdl:11693/11792. PMID 20025305.
- Baer, R.; Livshits, E.; Salzner, U. (2010). “"Tuned" Range-separated hybrids in density functional theory”. Annual Review of Physical Chemistry 61: 85–109. doi:10.1146/annurev.physchem.012809.103321. hdl:11693/22326. PMID 20055678.Stein, T.; Eisenberg, H.; Kronik, L.; Baer, R. (2010). “Fundamental gaps of finite systems from the eigenvalues of a generalized Kohn-Sham method”. Physical Review Letters 105 (26): 266802. arXiv:1006.5420. Bibcode: 2010PhRvL.105z6802S. doi:10.1103/PhysRevLett.105.266802. PMID 21231698. Kornik, L.; Stein, T.; Refaely-Abramson, S.; Baer, R. (2012). “Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals”. Journal of Chemical Theory and Computation 8 (5): 1515–31. doi:10.1021/ct2009363. PMID 26593646.
- Stein, Tamar; Autschbach, Jochen; Govind, Niranjan; Kronik, Leeor; Baer, Roi (2012). “Curvature and frontier orbital energies in density functional theory”. The Journal of Physical Chemistry Letters 3 (24): 3740–4. arXiv:1208.1496. doi:10.1021/jz3015937. PMID 26291104.
- Andrejkovics, I; Nagy, Á (1998). “Excitation energies in density functional theory: Comparison of several methods for the H2O, N2, CO and C2H4 molecules”. Chemical Physics Letters 296 (5–6): 489. Bibcode: 1998CPL...296..489A. doi:10.1016/S0009-2614(98)01075-6.
- Janak, J. F (1978). “Proof that in density-functional theory”. Physical Review B 18 (12): 7165–7168. Bibcode: 1978PhRvB..18.7165J. doi:10.1103/PhysRevB.18.7165.
- Perdew, John P; Levy, Mel (1983). “Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities”. Physical Review Letters 51 (20): 1884. Bibcode: 1983PhRvL..51.1884P. doi:10.1103/PhysRevLett.51.1884.
fujifilm.com
labchem-wako.fujifilm.com
- リントゥルオト正美 (2008). “計算化学のすすめ 第7回 スペクトルの計算”. Wako Infomatic World (No.9): 2–3.
handle.net
hdl.handle.net
- Salzner, U.; Baer, R. (2009). “Koopmans' springs to life”. The Journal of Chemical Physics 131 (23): 231101–4. Bibcode: 2009JChPh.131w1101S. doi:10.1063/1.3269030. hdl:11693/11792. PMID 20025305.
- Baer, R.; Livshits, E.; Salzner, U. (2010). “"Tuned" Range-separated hybrids in density functional theory”. Annual Review of Physical Chemistry 61: 85–109. doi:10.1146/annurev.physchem.012809.103321. hdl:11693/22326. PMID 20055678.Stein, T.; Eisenberg, H.; Kronik, L.; Baer, R. (2010). “Fundamental gaps of finite systems from the eigenvalues of a generalized Kohn-Sham method”. Physical Review Letters 105 (26): 266802. arXiv:1006.5420. Bibcode: 2010PhRvL.105z6802S. doi:10.1103/PhysRevLett.105.266802. PMID 21231698. Kornik, L.; Stein, T.; Refaely-Abramson, S.; Baer, R. (2012). “Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals”. Journal of Chemical Theory and Computation 8 (5): 1515–31. doi:10.1021/ct2009363. PMID 26593646.
harvard.edu
ui.adsabs.harvard.edu
- Koopmans, Tjalling (1934). “Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den einzelnen Elektronen eines Atoms”. Physica 1 (1–6): 104–113. Bibcode: 1934Phy.....1..104K. doi:10.1016/S0031-8914(34)90011-2.
- Zhang, Gang; Musgrave, Charles B. (2007). “Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations”. The Journal of Physical Chemistry A 111 (8): 1554–1561. Bibcode: 2007JPCA..111.1554Z. doi:10.1021/jp061633o. PMID 17279730.
- Duke, Brian J.; O'Leary, Brian (1995). “Non-Koopmans' Molecules”. Journal of Chemical Education 72 (6): 501. Bibcode: 1995JChEd..72..501D. doi:10.1021/ed072p501.
- Plakhutin, B. N.; Gorelik, E. V.; Breslavskaya, N. N. (2006). “Koopmans' theorem in the ROHF method: Canonical form for the Hartree-Fock Hamiltonian”. The Journal of Chemical Physics 125 (20): 204110. Bibcode: 2006JChPh.125t4110P. doi:10.1063/1.2393223. PMID 17144693.
- Davidson, Ernest R.; Plakhutin, Boris N. (2010). “Koopmans's theorem in the restricted open-shell Hartree–Fock method. II. The second canonical set for orbitals and orbital energies”. The Journal of Chemical Physics 132 (18): 184110. Bibcode: 2010JChPh.132r4110D. doi:10.1063/1.3418615.
- Plakhutin, Boris N.; Davidson, Ernest R. (2009). “Koopmans' Theorem in the Restricted Open-Shell Hartree−Fock Method. 1. A Variational Approach†”. The Journal of Physical Chemistry A 113 (45): 12386–12395. Bibcode: 2009JPCA..11312386P. doi:10.1021/jp9002593. PMID 19459641.
- Glaesemann, Kurt R.; Schmidt, Michael W. (2010). “On the Ordering of Orbital Energies in High-Spin ROHF†”. The Journal of Physical Chemistry A 114 (33): 8772–8777. Bibcode: 2010JPCA..114.8772G. doi:10.1021/jp101758y. PMID 20443582.
- Tsuchimochi, Takashi; Scuseria, Gustavo E. (2010). “Communication: ROHF theory made simple”. The Journal of Chemical Physics 133 (14): 141102. arXiv:1008.1607. Bibcode: 2010JChPh.133n1102T. doi:10.1063/1.3503173. PMID 20949979.
- Perdew, John P.; Parr, Robert G.; Levy, Mel; Balduz, Jr., Jose L. (1982). “Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy”. Physical Review Letters 49 (23): 1691–1694. Bibcode: 1982PhRvL..49.1691P. doi:10.1103/PhysRevLett.49.1691.
- Perdew, John P.; Levy, Mel (1997). “Comment on "Significance of the highest occupied Kohn–Sham eigenvalue"”. Physical Review B 56 (24): 16021–16028. Bibcode: 1997PhRvB..5616021P. doi:10.1103/PhysRevB.56.16021.
- Kleinman, Leonard (1997). “Significance of the highest occupied Kohn-Sham eigenvalue”. Physical Review B 56 (19): 12042. Bibcode: 1997PhRvB..5612042K. doi:10.1103/PhysRevB.56.12042.
- Kleinman, Leonard (1997). “Reply to "Comment on 'Significance of the highest occupied Kohn-Sham eigenvalue' "”. Physical Review B 56 (24): 16029. Bibcode: 1997PhRvB..5616029K. doi:10.1103/PhysRevB.56.16029.
- Almbladh, C. -O.; von Barth, U. (1985). “Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues”. Physical Review B 31 (6): 3231–3244. Bibcode: 1985PhRvB..31.3231A. doi:10.1103/PhysRevB.31.3231. PMID 9936207.
- Savin, A; Umrigar, C.J; Gonze, Xavier (1998). “Relationship of Kohn–Sham eigenvalues to excitation energies”. Chemical Physics Letters 288 (2–4): 391. Bibcode: 1998CPL...288..391S. doi:10.1016/S0009-2614(98)00316-9.
- Levy, Mel; Perdew, John P; Sahni, Viraht (1984). “Exact differential equation for the density and ionization energy of a many-particle system”. Physical Review A 30 (5): 2745. Bibcode: 1984PhRvA..30.2745L. doi:10.1103/PhysRevA.30.2745.
- Salzner, U.; Baer, R. (2009). “Koopmans' springs to life”. The Journal of Chemical Physics 131 (23): 231101–4. Bibcode: 2009JChPh.131w1101S. doi:10.1063/1.3269030. hdl:11693/11792. PMID 20025305.
- Baer, R.; Livshits, E.; Salzner, U. (2010). “"Tuned" Range-separated hybrids in density functional theory”. Annual Review of Physical Chemistry 61: 85–109. doi:10.1146/annurev.physchem.012809.103321. hdl:11693/22326. PMID 20055678.Stein, T.; Eisenberg, H.; Kronik, L.; Baer, R. (2010). “Fundamental gaps of finite systems from the eigenvalues of a generalized Kohn-Sham method”. Physical Review Letters 105 (26): 266802. arXiv:1006.5420. Bibcode: 2010PhRvL.105z6802S. doi:10.1103/PhysRevLett.105.266802. PMID 21231698. Kornik, L.; Stein, T.; Refaely-Abramson, S.; Baer, R. (2012). “Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals”. Journal of Chemical Theory and Computation 8 (5): 1515–31. doi:10.1021/ct2009363. PMID 26593646.
- Andrejkovics, I; Nagy, Á (1998). “Excitation energies in density functional theory: Comparison of several methods for the H2O, N2, CO and C2H4 molecules”. Chemical Physics Letters 296 (5–6): 489. Bibcode: 1998CPL...296..489A. doi:10.1016/S0009-2614(98)01075-6.
- Janak, J. F (1978). “Proof that in density-functional theory”. Physical Review B 18 (12): 7165–7168. Bibcode: 1978PhRvB..18.7165J. doi:10.1103/PhysRevB.18.7165.
- Perdew, John P; Levy, Mel (1983). “Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities”. Physical Review Letters 51 (20): 1884. Bibcode: 1983PhRvL..51.1884P. doi:10.1103/PhysRevLett.51.1884.
nih.gov
pubmed.ncbi.nlm.nih.gov
- Zhang, Gang; Musgrave, Charles B. (2007). “Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations”. The Journal of Physical Chemistry A 111 (8): 1554–1561. Bibcode: 2007JPCA..111.1554Z. doi:10.1021/jp061633o. PMID 17279730.
- Plakhutin, B. N.; Gorelik, E. V.; Breslavskaya, N. N. (2006). “Koopmans' theorem in the ROHF method: Canonical form for the Hartree-Fock Hamiltonian”. The Journal of Chemical Physics 125 (20): 204110. Bibcode: 2006JChPh.125t4110P. doi:10.1063/1.2393223. PMID 17144693.
- Plakhutin, Boris N.; Davidson, Ernest R. (2009). “Koopmans' Theorem in the Restricted Open-Shell Hartree−Fock Method. 1. A Variational Approach†”. The Journal of Physical Chemistry A 113 (45): 12386–12395. Bibcode: 2009JPCA..11312386P. doi:10.1021/jp9002593. PMID 19459641.
- Glaesemann, Kurt R.; Schmidt, Michael W. (2010). “On the Ordering of Orbital Energies in High-Spin ROHF†”. The Journal of Physical Chemistry A 114 (33): 8772–8777. Bibcode: 2010JPCA..114.8772G. doi:10.1021/jp101758y. PMID 20443582.
- Tsuchimochi, Takashi; Scuseria, Gustavo E. (2010). “Communication: ROHF theory made simple”. The Journal of Chemical Physics 133 (14): 141102. arXiv:1008.1607. Bibcode: 2010JChPh.133n1102T. doi:10.1063/1.3503173. PMID 20949979.
- Almbladh, C. -O.; von Barth, U. (1985). “Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues”. Physical Review B 31 (6): 3231–3244. Bibcode: 1985PhRvB..31.3231A. doi:10.1103/PhysRevB.31.3231. PMID 9936207.
- Salzner, U.; Baer, R. (2009). “Koopmans' springs to life”. The Journal of Chemical Physics 131 (23): 231101–4. Bibcode: 2009JChPh.131w1101S. doi:10.1063/1.3269030. hdl:11693/11792. PMID 20025305.
- Baer, R.; Livshits, E.; Salzner, U. (2010). “"Tuned" Range-separated hybrids in density functional theory”. Annual Review of Physical Chemistry 61: 85–109. doi:10.1146/annurev.physchem.012809.103321. hdl:11693/22326. PMID 20055678.Stein, T.; Eisenberg, H.; Kronik, L.; Baer, R. (2010). “Fundamental gaps of finite systems from the eigenvalues of a generalized Kohn-Sham method”. Physical Review Letters 105 (26): 266802. arXiv:1006.5420. Bibcode: 2010PhRvL.105z6802S. doi:10.1103/PhysRevLett.105.266802. PMID 21231698. Kornik, L.; Stein, T.; Refaely-Abramson, S.; Baer, R. (2012). “Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals”. Journal of Chemical Theory and Computation 8 (5): 1515–31. doi:10.1021/ct2009363. PMID 26593646.
- Stein, Tamar; Autschbach, Jochen; Govind, Niranjan; Kronik, Leeor; Baer, Roi (2012). “Curvature and frontier orbital energies in density functional theory”. The Journal of Physical Chemistry Letters 3 (24): 3740–4. arXiv:1208.1496. doi:10.1021/jz3015937. PMID 26291104.
semanticscholar.org
- Zhang, Gang; Musgrave, Charles B. (2007). “Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations”. The Journal of Physical Chemistry A 111 (8): 1554–1561. Bibcode: 2007JPCA..111.1554Z. doi:10.1021/jp061633o. PMID 17279730.
zenodo.org
- Davidson, Ernest R.; Plakhutin, Boris N. (2010). “Koopmans's theorem in the restricted open-shell Hartree–Fock method. II. The second canonical set for orbitals and orbital energies”. The Journal of Chemical Physics 132 (18): 184110. Bibcode: 2010JChPh.132r4110D. doi:10.1063/1.3418615.