Photoelectron properties of DNA and RNA bases from many-body perturbation theory
The photoelectron properties of DNA and RNA bases are studied using many-body perturbation theory within the GW approximation, together with a recently developed Lanczos-chain approach. Calculated vertical ionization potentials, electron affinities, and total density of states are in good agreement...
| Main Authors: | , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Physical Society
2011
|
| Online Access: | http://hdl.handle.net/1721.1/67063 |
| _version_ | 1826199621452431360 |
|---|---|
| author | Qian, Xiaofeng Umari, Paolo Marzari, Nicola |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Qian, Xiaofeng Umari, Paolo Marzari, Nicola |
| author_sort | Qian, Xiaofeng |
| collection | MIT |
| description | The photoelectron properties of DNA and RNA bases are studied using many-body perturbation theory within the GW approximation, together with a recently developed Lanczos-chain approach. Calculated vertical ionization potentials, electron affinities, and total density of states are in good agreement with experimental values and photoemission spectra. The convergence benchmark demonstrates the importance of using an optimal polarizability basis in the GW calculations. A detailed analysis of the role of exchange and correlation in both many-body and density-functional theory calculations shows that while self-energy corrections are strongly orbital-dependent, they nevertheless remain almost constant for states that share the same bonding character. Finally, we report on the inverse lifetimes of DNA and RNA bases that are found to depend linearly on quasiparticle energies for all deep valence states. In general, our G[subscript 0]W[subscript 0]-Lanczos approach provides an efficient yet accurate and fully converged description of quasiparticle properties of five DNA and RNA bases. |
| first_indexed | 2024-09-23T11:22:51Z |
| format | Article |
| id | mit-1721.1/67063 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T11:22:51Z |
| publishDate | 2011 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/670632022-10-01T03:13:05Z Photoelectron properties of DNA and RNA bases from many-body perturbation theory Qian, Xiaofeng Umari, Paolo Marzari, Nicola Massachusetts Institute of Technology. Department of Materials Science and Engineering Marzari, Nicola Qian, Xiaofeng Marzari, Nicola The photoelectron properties of DNA and RNA bases are studied using many-body perturbation theory within the GW approximation, together with a recently developed Lanczos-chain approach. Calculated vertical ionization potentials, electron affinities, and total density of states are in good agreement with experimental values and photoemission spectra. The convergence benchmark demonstrates the importance of using an optimal polarizability basis in the GW calculations. A detailed analysis of the role of exchange and correlation in both many-body and density-functional theory calculations shows that while self-energy corrections are strongly orbital-dependent, they nevertheless remain almost constant for states that share the same bonding character. Finally, we report on the inverse lifetimes of DNA and RNA bases that are found to depend linearly on quasiparticle energies for all deep valence states. In general, our G[subscript 0]W[subscript 0]-Lanczos approach provides an efficient yet accurate and fully converged description of quasiparticle properties of five DNA and RNA bases. SciDAC Institute on Quantum Simulation of Materials and Nanostructures United States. Dept. of Energy (DE-FC02-06ER25794) Eni S.p.A. (Firm) Eni-MIT Solar Frontiers Center 2011-11-18T19:24:27Z 2011-11-18T19:24:27Z 2011-08 2011-06 Article http://purl.org/eprint/type/JournalArticle 1098-0121 1550-235X http://hdl.handle.net/1721.1/67063 Qian, Xiaofeng, Paolo Umari, and Nicola Marzari. “Photoelectron properties of DNA and RNA bases from many-body perturbation theory.” Physical Review B 84 (2011): n. pag. Web. 18 Nov. 2011. © 2011 American Physical Society en_US http://dx.doi.org/10.1103/PhysRevB.84.075103 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Qian, Xiaofeng Umari, Paolo Marzari, Nicola Photoelectron properties of DNA and RNA bases from many-body perturbation theory |
| title | Photoelectron properties of DNA and RNA bases from many-body perturbation theory |
| title_full | Photoelectron properties of DNA and RNA bases from many-body perturbation theory |
| title_fullStr | Photoelectron properties of DNA and RNA bases from many-body perturbation theory |
| title_full_unstemmed | Photoelectron properties of DNA and RNA bases from many-body perturbation theory |
| title_short | Photoelectron properties of DNA and RNA bases from many-body perturbation theory |
| title_sort | photoelectron properties of dna and rna bases from many body perturbation theory |
| url | http://hdl.handle.net/1721.1/67063 |
| work_keys_str_mv | AT qianxiaofeng photoelectronpropertiesofdnaandrnabasesfrommanybodyperturbationtheory AT umaripaolo photoelectronpropertiesofdnaandrnabasesfrommanybodyperturbationtheory AT marzarinicola photoelectronpropertiesofdnaandrnabasesfrommanybodyperturbationtheory |