Generalized Tamm–Dancoff approximation (GTDA) and random-phase approximation (GRPA) calculations on LiH, Be, and Li2
Sangfelt, E. ; Chowdhury, R. Roy ; Weiner, B. ; O¨hrn, Y.
College Park, Md. : American Institute of Physics (AIP)
Published 1987
College Park, Md. : American Institute of Physics (AIP)
Published 1987
| ISSN: |
1089-7690
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|---|---|
| Source: |
AIP Digital Archive
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| Topics: |
Physics
Chemistry and Pharmacology
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| Notes: |
The theory for polarization propagator calculations based on a correlated reference state in the form of a spin singlet restricted antisymmetrized geminal power (AGP) is discussed. Particular attention is paid to the calculation of excitation energies and transition moments for the molecules over all internuclear separations, i.e., not just single point vertical energies, which is done in standard RPA or in higher-order treatments using perturbation methods. Simple applications to the Be atom, and the LiH and Li2 molecules are used to illustrate how this simple correlated state, which is completely determined by the choice of orbital basis (i.e., no choice of configurations is necessary), can cure the notorious consistency problems and the instabilities against the breaking of symmetry, which plague standard RPA based on a Hartree–Fock (HF) single determinantal reference state.
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| Type of Medium: |
Electronic Resource
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| URL: |
| _version_ | 1798289754595262464 |
|---|---|
| autor | Sangfelt, E. Chowdhury, R. Roy Weiner, B. O¨hrn, Y. |
| autorsonst | Sangfelt, E. Chowdhury, R. Roy Weiner, B. O¨hrn, Y. |
| book_url | http://dx.doi.org/10.1063/1.452728 |
| datenlieferant | nat_lic_papers |
| hauptsatz | hsatz_simple |
| identnr | NLZ218923406 |
| issn | 1089-7690 |
| journal_name | The Journal of Chemical Physics |
| materialart | 1 |
| notes | The theory for polarization propagator calculations based on a correlated reference state in the form of a spin singlet restricted antisymmetrized geminal power (AGP) is discussed. Particular attention is paid to the calculation of excitation energies and transition moments for the molecules over all internuclear separations, i.e., not just single point vertical energies, which is done in standard RPA or in higher-order treatments using perturbation methods. Simple applications to the Be atom, and the LiH and Li2 molecules are used to illustrate how this simple correlated state, which is completely determined by the choice of orbital basis (i.e., no choice of configurations is necessary), can cure the notorious consistency problems and the instabilities against the breaking of symmetry, which plague standard RPA based on a Hartree–Fock (HF) single determinantal reference state. |
| package_name | American Institute of Physics (AIP) |
| publikationsjahr_anzeige | 1987 |
| publikationsjahr_facette | 1987 |
| publikationsjahr_intervall | 8014:1985-1989 |
| publikationsjahr_sort | 1987 |
| publikationsort | College Park, Md. |
| publisher | American Institute of Physics (AIP) |
| reference | 86 (1987), S. 4523-4530 |
| search_space | articles |
| shingle_author_1 | Sangfelt, E. Chowdhury, R. Roy Weiner, B. O¨hrn, Y. |
| shingle_author_2 | Sangfelt, E. Chowdhury, R. Roy Weiner, B. O¨hrn, Y. |
| shingle_author_3 | Sangfelt, E. Chowdhury, R. Roy Weiner, B. O¨hrn, Y. |
| shingle_author_4 | Sangfelt, E. Chowdhury, R. Roy Weiner, B. O¨hrn, Y. |
| shingle_catch_all_1 | Sangfelt, E. Chowdhury, R. Roy Weiner, B. O¨hrn, Y. Generalized Tamm–Dancoff approximation (GTDA) and random-phase approximation (GRPA) calculations on LiH, Be, and Li2 The theory for polarization propagator calculations based on a correlated reference state in the form of a spin singlet restricted antisymmetrized geminal power (AGP) is discussed. Particular attention is paid to the calculation of excitation energies and transition moments for the molecules over all internuclear separations, i.e., not just single point vertical energies, which is done in standard RPA or in higher-order treatments using perturbation methods. Simple applications to the Be atom, and the LiH and Li2 molecules are used to illustrate how this simple correlated state, which is completely determined by the choice of orbital basis (i.e., no choice of configurations is necessary), can cure the notorious consistency problems and the instabilities against the breaking of symmetry, which plague standard RPA based on a Hartree–Fock (HF) single determinantal reference state. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_2 | Sangfelt, E. Chowdhury, R. Roy Weiner, B. O¨hrn, Y. Generalized Tamm–Dancoff approximation (GTDA) and random-phase approximation (GRPA) calculations on LiH, Be, and Li2 The theory for polarization propagator calculations based on a correlated reference state in the form of a spin singlet restricted antisymmetrized geminal power (AGP) is discussed. Particular attention is paid to the calculation of excitation energies and transition moments for the molecules over all internuclear separations, i.e., not just single point vertical energies, which is done in standard RPA or in higher-order treatments using perturbation methods. Simple applications to the Be atom, and the LiH and Li2 molecules are used to illustrate how this simple correlated state, which is completely determined by the choice of orbital basis (i.e., no choice of configurations is necessary), can cure the notorious consistency problems and the instabilities against the breaking of symmetry, which plague standard RPA based on a Hartree–Fock (HF) single determinantal reference state. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_3 | Sangfelt, E. Chowdhury, R. Roy Weiner, B. O¨hrn, Y. Generalized Tamm–Dancoff approximation (GTDA) and random-phase approximation (GRPA) calculations on LiH, Be, and Li2 The theory for polarization propagator calculations based on a correlated reference state in the form of a spin singlet restricted antisymmetrized geminal power (AGP) is discussed. Particular attention is paid to the calculation of excitation energies and transition moments for the molecules over all internuclear separations, i.e., not just single point vertical energies, which is done in standard RPA or in higher-order treatments using perturbation methods. Simple applications to the Be atom, and the LiH and Li2 molecules are used to illustrate how this simple correlated state, which is completely determined by the choice of orbital basis (i.e., no choice of configurations is necessary), can cure the notorious consistency problems and the instabilities against the breaking of symmetry, which plague standard RPA based on a Hartree–Fock (HF) single determinantal reference state. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_4 | Sangfelt, E. Chowdhury, R. Roy Weiner, B. O¨hrn, Y. Generalized Tamm–Dancoff approximation (GTDA) and random-phase approximation (GRPA) calculations on LiH, Be, and Li2 The theory for polarization propagator calculations based on a correlated reference state in the form of a spin singlet restricted antisymmetrized geminal power (AGP) is discussed. Particular attention is paid to the calculation of excitation energies and transition moments for the molecules over all internuclear separations, i.e., not just single point vertical energies, which is done in standard RPA or in higher-order treatments using perturbation methods. Simple applications to the Be atom, and the LiH and Li2 molecules are used to illustrate how this simple correlated state, which is completely determined by the choice of orbital basis (i.e., no choice of configurations is necessary), can cure the notorious consistency problems and the instabilities against the breaking of symmetry, which plague standard RPA based on a Hartree–Fock (HF) single determinantal reference state. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_title_1 | Generalized Tamm–Dancoff approximation (GTDA) and random-phase approximation (GRPA) calculations on LiH, Be, and Li2 |
| shingle_title_2 | Generalized Tamm–Dancoff approximation (GTDA) and random-phase approximation (GRPA) calculations on LiH, Be, and Li2 |
| shingle_title_3 | Generalized Tamm–Dancoff approximation (GTDA) and random-phase approximation (GRPA) calculations on LiH, Be, and Li2 |
| shingle_title_4 | Generalized Tamm–Dancoff approximation (GTDA) and random-phase approximation (GRPA) calculations on LiH, Be, and Li2 |
| sigel_instance_filter | dkfz geomar wilbert ipn albert |
| source_archive | AIP Digital Archive |
| timestamp | 2024-05-06T08:05:49.527Z |
| titel | Generalized Tamm–Dancoff approximation (GTDA) and random-phase approximation (GRPA) calculations on LiH, Be, and Li2 |
| titel_suche | Generalized Tamm–Dancoff approximation (GTDA) and random-phase approximation (GRPA) calculations on LiH, Be, and Li2 |
| topic | U V |
| uid | nat_lic_papers_NLZ218923406 |