Krylov-space algorithms for time-dependent Hartree–Fock and density functional computations
A fast, low memory cost, Krylov-space-based algorithm is proposed for the diagonalization of large Hamiltonian matrices required in time-dependent Hartree–Fock (TDHF) and adiabatic time-dependent density-functional theory (TDDFT) computations of electronic excitations. A deflection procedure based o...
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| Published in | The Journal of chemical physics Vol. 113; no. 1; pp. 36 - 43 |
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| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
01.07.2000
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0021-9606 1089-7690 |
| DOI | 10.1063/1.481770 |
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| Abstract | A fast, low memory cost, Krylov-space-based algorithm is proposed for the diagonalization of large Hamiltonian matrices required in time-dependent Hartree–Fock (TDHF) and adiabatic time-dependent density-functional theory (TDDFT) computations of electronic excitations. A deflection procedure based on the symplectic structure of the TDHF equations is introduced and its capability to find higher eigenmodes of the linearized TDHF operator for a given numerical accuracy is demonstrated. The algorithm may be immediately applied to the formally-identical adiabatic TDDFT equations. |
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| AbstractList | A fast, low memory cost, Krylov-space-based algorithm is proposed for the diagonalization of large Hamiltonian matrices required in time-dependent Hartree-Fock (TDHF) and adiabatic time-dependent density-functional theory (TDDFT) computations of electronic excitations. A deflection procedure based on the symplectic structure of the TDHF equations is introduced and its capability to find higher eigenmodes of the linearized TDHF operator for a given numerical accuracy is demonstrated. The algorithm may be immediately applied to the formally-identical adiabatic TDDFT equations. (c) 2000 American Institute of Physics. A fast, low memory cost, Krylov-space-based algorithm is proposed for the diagonalization of large Hamiltonian matrices required in time-dependent Hartree–Fock (TDHF) and adiabatic time-dependent density-functional theory (TDDFT) computations of electronic excitations. A deflection procedure based on the symplectic structure of the TDHF equations is introduced and its capability to find higher eigenmodes of the linearized TDHF operator for a given numerical accuracy is demonstrated. The algorithm may be immediately applied to the formally-identical adiabatic TDDFT equations. |
| Author | Schulz, Michael F. Mukamel, Shaul Tsiper, Eugene V. Tretiak, Sergei Chernyak, Vladimir |
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| BackLink | https://www.osti.gov/biblio/20216842$$D View this record in Osti.gov |
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| Cites_doi | 10.1063/1.479203 10.1063/1.470843 10.1063/1.477483 10.1016/S0009-2614(99)00025-1 10.1126/science.277.5327.781 10.1063/1.473554 10.1016/S0009-2614(98)01119-1 10.1063/1.478743 10.1016/0021-9991(75)90065-0 10.1063/1.458900 10.1103/PhysRevLett.77.4656 10.1016/0009-2614(96)00440-X 10.1021/ja9720164 10.1063/1.471140 10.1016/0021-9991(88)90081-2 10.1103/PhysRev.140.A1133 10.1063/1.1712233 10.1021/ja00522a025 10.1063/1.1701476 10.1103/PhysRev.136.B864 10.1007/BF00528484 10.1021/jp980745f 10.1016/0021-9991(82)90104-8 10.1016/0021-9991(82)90119-X 10.1063/1.472621 |
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| References | (2024021022455960700_r30) 1980; 102 (2024021022455960700_r25) 1982; 45 2024021022455960700_r26 (2024021022455960700_r16) 1998; 102 (2024021022455960700_r6) 1999; 111 2024021022455960700_r21 2024021022455960700_r22 (2024021022455960700_r27) 1988; 74 (2024021022455960700_r5) 1996; 104 (2024021022455960700_r12) 1964; 136 (2024021022455960700_r15) 1997; 119 (2024021022455960700_r7) 1998; 109 (2024021022455960700_r28a) 1967; 47 (2024021022455960700_r24) 1982; 45 (2024021022455960700_r13) 1965; 140 2024021022455960700_r1 (2024021022455960700_r4) 1999; 110 2024021022455960700_r10 2024021022455960700_r11 (2024021022455960700_r3) 1999; 302 2024021022455960700_r2 (2024021022455960700_r20) 1996; 105 (2024021022455960700_r9) 1996; 104 (2024021022455960700_r27a) 1996; 256 (2024021022455960700_r32) 1990; 93 (2024021022455960700_r31) 1997; 106 (2024021022455960700_r23) 1975; 17 (2024021022455960700_r14) 1997; 277 (2024021022455960700_r29) 1973; 32 (2024021022455960700_r8) 1998; 297 2024021022455960700_r17 2024021022455960700_r18 (2024021022455960700_r19) 1996; 77 (2024021022455960700_r28) 1965; 43 |
| References_xml | – volume: 111 start-page: 4383 year: 1999 ident: 2024021022455960700_r6 publication-title: J. Chem. Phys. doi: 10.1063/1.479203 – volume: 104 start-page: 444 year: 1996 ident: 2024021022455960700_r5 publication-title: J. Chem. Phys. doi: 10.1063/1.470843 – volume: 109 start-page: 8218 year: 1998 ident: 2024021022455960700_r7 publication-title: J. Chem. Phys. doi: 10.1063/1.477483 – volume: 302 start-page: 77 year: 1999 ident: 2024021022455960700_r3 publication-title: Chem. Phys. Lett. doi: 10.1016/S0009-2614(99)00025-1 – volume: 277 start-page: 781 year: 1997 ident: 2024021022455960700_r14 publication-title: Science doi: 10.1126/science.277.5327.781 – volume: 106 start-page: 5085 year: 1997 ident: 2024021022455960700_r31 publication-title: J. Chem. Phys. doi: 10.1063/1.473554 – ident: 2024021022455960700_r21 – ident: 2024021022455960700_r2 – volume: 297 start-page: 60 year: 1998 ident: 2024021022455960700_r8 publication-title: Chem. Phys. Lett. doi: 10.1016/S0009-2614(98)01119-1 – ident: 2024021022455960700_r18 – volume: 110 start-page: 8328 year: 1999 ident: 2024021022455960700_r4 publication-title: J. Chem. Phys. doi: 10.1063/1.478743 – volume: 17 start-page: 87 year: 1975 ident: 2024021022455960700_r23 publication-title: J. Comput. Phys. doi: 10.1016/0021-9991(75)90065-0 – volume: 93 start-page: 2611 year: 1990 ident: 2024021022455960700_r32 publication-title: J. Chem. Phys. doi: 10.1063/1.458900 – volume: 77 start-page: 4656 year: 1996 ident: 2024021022455960700_r19 publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.77.4656 – volume: 256 start-page: 454 year: 1996 ident: 2024021022455960700_r27a publication-title: Chem. Phys. Lett. doi: 10.1016/0009-2614(96)00440-X – volume: 119 start-page: 11408 year: 1997 ident: 2024021022455960700_r15 publication-title: J. Am. Chem Soc. doi: 10.1021/ja9720164 – ident: 2024021022455960700_r10 – ident: 2024021022455960700_r26 – volume: 104 start-page: 5134 year: 1996 ident: 2024021022455960700_r9 publication-title: J. Chem. Phys. doi: 10.1063/1.471140 – volume: 74 start-page: 265 year: 1988 ident: 2024021022455960700_r27 publication-title: J. Comput. Phys. doi: 10.1016/0021-9991(88)90081-2 – ident: 2024021022455960700_r22 – volume: 140 start-page: 1133 year: 1965 ident: 2024021022455960700_r13 publication-title: Phys. Rev. A doi: 10.1103/PhysRev.140.A1133 – volume: 47 start-page: 2026 year: 1967 ident: 2024021022455960700_r28a publication-title: J. Chem. Phys. doi: 10.1063/1.1712233 – volume: 102 start-page: 589 year: 1980 ident: 2024021022455960700_r30 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja00522a025 – ident: 2024021022455960700_r1 – ident: 2024021022455960700_r17 – volume: 43 start-page: S136 year: 1965 ident: 2024021022455960700_r28 publication-title: J. Chem. Phys. doi: 10.1063/1.1701476 – volume: 136 start-page: 864 year: 1964 ident: 2024021022455960700_r12 publication-title: Phys. Rev. B doi: 10.1103/PhysRev.136.B864 – volume: 32 start-page: 111 year: 1973 ident: 2024021022455960700_r29 publication-title: Theor. Chim. Acta doi: 10.1007/BF00528484 – ident: 2024021022455960700_r11 – volume: 102 start-page: 3310 year: 1998 ident: 2024021022455960700_r16 publication-title: J. Phys. Chem. B doi: 10.1021/jp980745f – volume: 45 start-page: 100 year: 1982 ident: 2024021022455960700_r25 publication-title: J. Comput. Phys. doi: 10.1016/0021-9991(82)90104-8 – volume: 45 start-page: 246 year: 1982 ident: 2024021022455960700_r24 publication-title: J. Comput. Phys. doi: 10.1016/0021-9991(82)90119-X – volume: 105 start-page: 8914 year: 1996 ident: 2024021022455960700_r20 publication-title: J. Chem. Phys. doi: 10.1063/1.472621 |
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| Snippet | A fast, low memory cost, Krylov-space-based algorithm is proposed for the diagonalization of large Hamiltonian matrices required in time-dependent Hartree–Fock... A fast, low memory cost, Krylov-space-based algorithm is proposed for the diagonalization of large Hamiltonian matrices required in time-dependent Hartree-Fock... |
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| SubjectTerms | ALGORITHMS ATOMIC AND MOLECULAR PHYSICS ELECTRONIC STRUCTURE EXCITATION HARTREE-FOCK METHOD MOLECULES THEORETICAL DATA |
| Title | Krylov-space algorithms for time-dependent Hartree–Fock and density functional computations |
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