A mathematical investigation of the Car-Parrinello method:
Gespeichert in:
| Beteiligte Personen: | , |
|---|---|
| Format: | Buch |
| Sprache: | Englisch |
| Veröffentlicht: |
Berlin-Wilmersdorf
Konrad-Zuse-Zentrum für Informationstechnik
1996
|
| Schriftenreihe: | Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC
1996,19 |
| Schlagwörter: | |
| Abstract: | Abstract: "The Car-Parrinello method for ab-initio molecular dynamics avoids the explicit minimization of energy functionals given by functional density theory in the context of the quantum adiabatic approximation (time-dependent Born-Oppenheimer approximation). Instead, it introduces a fictitious classical dynamics for the electronic orbitals. For many realistic systems this concept allowed first-principle computer simulations for the first time. In this paper we study the quantitative influence of the involved parameter [mu], the fictitious electronic mass of the method. In particular, we prove by use of a carefully chosen two- time-scale asymptotics that the deviation of the Car-Parrinello method from the adiabatic model is of order O([mu][superscript 1/2]) -- provided one starts in the ground state of the electronic system and the electronic excitation spectrum satisfies a certain non-degeneracy condition. Analyzing a two-level model problem we prove that our result cannot be improved in general. Finally, we show how to use the gained quantitative insight for an automatic control of the unphysical 'fake' kinetic energy of the method." |
| Umfang: | 20 S. |
Internformat
MARC
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| 008 | 960814s1996 xx |||| 00||| eng d | ||
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| 040 | |a DE-604 |b ger |e rakddb | ||
| 041 | 0 | |a eng | |
| 049 | |a DE-12 |a DE-703 | ||
| 100 | 1 | |a Bornemann, Folkmar |d 1967- |e Verfasser |0 (DE-588)120096269 |4 aut | |
| 245 | 1 | 0 | |a A mathematical investigation of the Car-Parrinello method |c Folkmar A. Bornemann ; Christof Schütte |
| 264 | 1 | |a Berlin-Wilmersdorf |b Konrad-Zuse-Zentrum für Informationstechnik |c 1996 | |
| 300 | |a 20 S. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 1 | |a Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC |v 1996,19 | |
| 520 | 3 | |a Abstract: "The Car-Parrinello method for ab-initio molecular dynamics avoids the explicit minimization of energy functionals given by functional density theory in the context of the quantum adiabatic approximation (time-dependent Born-Oppenheimer approximation). Instead, it introduces a fictitious classical dynamics for the electronic orbitals. For many realistic systems this concept allowed first-principle computer simulations for the first time. In this paper we study the quantitative influence of the involved parameter [mu], the fictitious electronic mass of the method. In particular, we prove by use of a carefully chosen two- time-scale asymptotics that the deviation of the Car-Parrinello method from the adiabatic model is of order O([mu][superscript 1/2]) -- provided one starts in the ground state of the electronic system and the electronic excitation spectrum satisfies a certain non-degeneracy condition. Analyzing a two-level model problem we prove that our result cannot be improved in general. Finally, we show how to use the gained quantitative insight for an automatic control of the unphysical 'fake' kinetic energy of the method." | |
| 650 | 4 | |a Adiabatic invariants | |
| 650 | 4 | |a Density functionals | |
| 650 | 4 | |a Hamiltonian systems | |
| 650 | 4 | |a Molecular dynamics | |
| 700 | 1 | |a Schütte, Christof |d 1966- |e Verfasser |0 (DE-588)1049564030 |4 aut | |
| 830 | 0 | |a Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC |v 1996,19 |w (DE-604)BV004801715 |9 1996,19 | |
| 943 | 1 | |a oai:aleph.bib-bvb.de:BVB01-007289628 | |
Datensatz im Suchindex
| _version_ | 1820981149050077184 |
|---|---|
| adam_text | |
| any_adam_object | |
| author | Bornemann, Folkmar 1967- Schütte, Christof 1966- |
| author_GND | (DE-588)120096269 (DE-588)1049564030 |
| author_facet | Bornemann, Folkmar 1967- Schütte, Christof 1966- |
| author_role | aut aut |
| author_sort | Bornemann, Folkmar 1967- |
| author_variant | f b fb c s cs |
| building | Verbundindex |
| bvnumber | BV010899705 |
| classification_rvk | SS 4777 |
| ctrlnum | (OCoLC)37020142 (DE-599)BVBBV010899705 |
| discipline | Informatik |
| format | Book |
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| id | DE-604.BV010899705 |
| illustrated | Not Illustrated |
| indexdate | 2025-01-11T19:15:52Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-007289628 |
| oclc_num | 37020142 |
| open_access_boolean | |
| owner | DE-12 DE-703 |
| owner_facet | DE-12 DE-703 |
| physical | 20 S. |
| publishDate | 1996 |
| publishDateSearch | 1996 |
| publishDateSort | 1996 |
| publisher | Konrad-Zuse-Zentrum für Informationstechnik |
| record_format | marc |
| series | Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC |
| series2 | Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC |
| spelling | Bornemann, Folkmar 1967- Verfasser (DE-588)120096269 aut A mathematical investigation of the Car-Parrinello method Folkmar A. Bornemann ; Christof Schütte Berlin-Wilmersdorf Konrad-Zuse-Zentrum für Informationstechnik 1996 20 S. txt rdacontent n rdamedia nc rdacarrier Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC 1996,19 Abstract: "The Car-Parrinello method for ab-initio molecular dynamics avoids the explicit minimization of energy functionals given by functional density theory in the context of the quantum adiabatic approximation (time-dependent Born-Oppenheimer approximation). Instead, it introduces a fictitious classical dynamics for the electronic orbitals. For many realistic systems this concept allowed first-principle computer simulations for the first time. In this paper we study the quantitative influence of the involved parameter [mu], the fictitious electronic mass of the method. In particular, we prove by use of a carefully chosen two- time-scale asymptotics that the deviation of the Car-Parrinello method from the adiabatic model is of order O([mu][superscript 1/2]) -- provided one starts in the ground state of the electronic system and the electronic excitation spectrum satisfies a certain non-degeneracy condition. Analyzing a two-level model problem we prove that our result cannot be improved in general. Finally, we show how to use the gained quantitative insight for an automatic control of the unphysical 'fake' kinetic energy of the method." Adiabatic invariants Density functionals Hamiltonian systems Molecular dynamics Schütte, Christof 1966- Verfasser (DE-588)1049564030 aut Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC 1996,19 (DE-604)BV004801715 1996,19 |
| spellingShingle | Bornemann, Folkmar 1967- Schütte, Christof 1966- A mathematical investigation of the Car-Parrinello method Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC Adiabatic invariants Density functionals Hamiltonian systems Molecular dynamics |
| title | A mathematical investigation of the Car-Parrinello method |
| title_auth | A mathematical investigation of the Car-Parrinello method |
| title_exact_search | A mathematical investigation of the Car-Parrinello method |
| title_full | A mathematical investigation of the Car-Parrinello method Folkmar A. Bornemann ; Christof Schütte |
| title_fullStr | A mathematical investigation of the Car-Parrinello method Folkmar A. Bornemann ; Christof Schütte |
| title_full_unstemmed | A mathematical investigation of the Car-Parrinello method Folkmar A. Bornemann ; Christof Schütte |
| title_short | A mathematical investigation of the Car-Parrinello method |
| title_sort | a mathematical investigation of the car parrinello method |
| topic | Adiabatic invariants Density functionals Hamiltonian systems Molecular dynamics |
| topic_facet | Adiabatic invariants Density functionals Hamiltonian systems Molecular dynamics |
| volume_link | (DE-604)BV004801715 |
| work_keys_str_mv | AT bornemannfolkmar amathematicalinvestigationofthecarparrinellomethod AT schuttechristof amathematicalinvestigationofthecarparrinellomethod |