The RVP Method—From Real Ab-Initio Calculations to Complex Energies and Transition Dipoles
The purpose of this review is to describe the rationale behind the RVP (resonance via Padé) approach for calculating energies and widths of resonances, while emphasizing a solid mathematical ground. The method takes real input data from stabilization graphs, where quasi-discrete continuum energy lev...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2022-06-01
|
| Series: | Frontiers in Physics |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fphy.2022.854039/full |
| _version_ | 1818253422813511680 |
|---|---|
| author | Arie Landau Arie Landau Idan Haritan Nimrod Moiseyev Nimrod Moiseyev |
| author_facet | Arie Landau Arie Landau Idan Haritan Nimrod Moiseyev Nimrod Moiseyev |
| author_sort | Arie Landau |
| collection | DOAJ |
| description | The purpose of this review is to describe the rationale behind the RVP (resonance via Padé) approach for calculating energies and widths of resonances, while emphasizing a solid mathematical ground. The method takes real input data from stabilization graphs, where quasi-discrete continuum energy levels are plotted as a function of a parameter, which gradually makes the employed basis functions more diffuse. Thus, input data is obtained from standard quantum chemistry packages, which are routinely used for calculating molecular bound electronic states. The method simultaneously provides the resonance positions (energies) and widths (decay rates) via analytical continuations of real input data into the complex plane (via the Padé approximant). RVP holds for isolated resonances (in which the energy-gap between resonance states is smaller than their decay rates). We focus also on the ability to use an open-source “black-box” code to calculate the resonance positions and widths as well as other complex electronic properties, such as transition dipoles. |
| first_indexed | 2024-12-12T16:39:50Z |
| format | Article |
| id | doaj.art-f315183ea33d4a93a8b853d936c86053 |
| institution | Directory Open Access Journal |
| issn | 2296-424X |
| language | English |
| last_indexed | 2024-12-12T16:39:50Z |
| publishDate | 2022-06-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Physics |
| spelling | doaj.art-f315183ea33d4a93a8b853d936c860532022-12-22T00:18:35ZengFrontiers Media S.A.Frontiers in Physics2296-424X2022-06-011010.3389/fphy.2022.854039854039The RVP Method—From Real Ab-Initio Calculations to Complex Energies and Transition DipolesArie Landau0Arie Landau1Idan Haritan2Nimrod Moiseyev3Nimrod Moiseyev4Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa, IsraelInstitute of Advanced Studies in Theoretical Chemistry, Technion-Israel Institute of Technology, Haifa, IsraelSchulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa, IsraelSchulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa, IsraelFaculty of Physics, Technion-Israel Institute of Technology, Haifa, IsraelThe purpose of this review is to describe the rationale behind the RVP (resonance via Padé) approach for calculating energies and widths of resonances, while emphasizing a solid mathematical ground. The method takes real input data from stabilization graphs, where quasi-discrete continuum energy levels are plotted as a function of a parameter, which gradually makes the employed basis functions more diffuse. Thus, input data is obtained from standard quantum chemistry packages, which are routinely used for calculating molecular bound electronic states. The method simultaneously provides the resonance positions (energies) and widths (decay rates) via analytical continuations of real input data into the complex plane (via the Padé approximant). RVP holds for isolated resonances (in which the energy-gap between resonance states is smaller than their decay rates). We focus also on the ability to use an open-source “black-box” code to calculate the resonance positions and widths as well as other complex electronic properties, such as transition dipoles.https://www.frontiersin.org/articles/10.3389/fphy.2022.854039/fullresonancesab-initioelectronic structurestabilization graphanalytical continuationRVP |
| spellingShingle | Arie Landau Arie Landau Idan Haritan Nimrod Moiseyev Nimrod Moiseyev The RVP Method—From Real Ab-Initio Calculations to Complex Energies and Transition Dipoles Frontiers in Physics resonances ab-initio electronic structure stabilization graph analytical continuation RVP |
| title | The RVP Method—From Real Ab-Initio Calculations to Complex Energies and Transition Dipoles |
| title_full | The RVP Method—From Real Ab-Initio Calculations to Complex Energies and Transition Dipoles |
| title_fullStr | The RVP Method—From Real Ab-Initio Calculations to Complex Energies and Transition Dipoles |
| title_full_unstemmed | The RVP Method—From Real Ab-Initio Calculations to Complex Energies and Transition Dipoles |
| title_short | The RVP Method—From Real Ab-Initio Calculations to Complex Energies and Transition Dipoles |
| title_sort | rvp method from real ab initio calculations to complex energies and transition dipoles |
| topic | resonances ab-initio electronic structure stabilization graph analytical continuation RVP |
| url | https://www.frontiersin.org/articles/10.3389/fphy.2022.854039/full |
| work_keys_str_mv | AT arielandau thervpmethodfromrealabinitiocalculationstocomplexenergiesandtransitiondipoles AT arielandau thervpmethodfromrealabinitiocalculationstocomplexenergiesandtransitiondipoles AT idanharitan thervpmethodfromrealabinitiocalculationstocomplexenergiesandtransitiondipoles AT nimrodmoiseyev thervpmethodfromrealabinitiocalculationstocomplexenergiesandtransitiondipoles AT nimrodmoiseyev thervpmethodfromrealabinitiocalculationstocomplexenergiesandtransitiondipoles AT arielandau rvpmethodfromrealabinitiocalculationstocomplexenergiesandtransitiondipoles AT arielandau rvpmethodfromrealabinitiocalculationstocomplexenergiesandtransitiondipoles AT idanharitan rvpmethodfromrealabinitiocalculationstocomplexenergiesandtransitiondipoles AT nimrodmoiseyev rvpmethodfromrealabinitiocalculationstocomplexenergiesandtransitiondipoles AT nimrodmoiseyev rvpmethodfromrealabinitiocalculationstocomplexenergiesandtransitiondipoles |