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BeBOP

Quantum Dynamics Beyond the Born-Oppenheimer Picture: Making the most of wave function and trajectory-based approaches

Total Cost €

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EC-Contrib. €

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Partnership

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Project "BeBOP" data sheet

The following table provides information about the project.

Coordinator
MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV 

Organization address
address: HOFGARTENSTRASSE 8
city: MUENCHEN
postcode: 80539
website: n.a.

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Germany [DE]
 Project website https://www.mpsd.mpg.de/person/43392/2736
 Total cost 171˙460 €
 EC max contribution 171˙460 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2016
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2017
 Duration (year-month-day) from 2017-10-01   to  2019-09-30

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV DE (MUENCHEN) coordinator 171˙460.00

Map

 Project objective

The experienced researcher, Dr. Guillermo Albareda, and the host supervisor, Prof. Angel Rubio, aim at developing a new predictive and practical approach that overcomes the difficulties that current methods have to treat the correlated electron-nuclear dynamics in complex systems. Up to now, most of the methods to describe the coupled motion of electrons and nuclei have been based on the Born-Huang expansion that fails to meet the appropriate trade-off between accuracy and efficiency for large systems. Based on the “conditional decomposition” (CD) framework recently introduced by the experienced researcher, the proposed research relies on the premise that the radically different mathematical grounds of the CD approach will lead to a paradigm shift in how ab-initio nonadiabatic molecular dynamics is numerically approached. The program starts with the fundamental method development based on the CD framework, goes through a systematic performance test to reach the desired accuracy/efficiency trade-off, and will be implemented in a computational platform to be applied to study large systems such as artificial light-harvesting complexes.

 Publications

year authors and title journal last update
List of publications.
2018 Pandey, Devashish; Albareda, Guillermo; Oriols, Xavier
Unmeasured Bohmian properties and their measurement through weak values
published pages: , ISSN: , DOI:
1 2020-02-12
2019 Josep Maria Bofill, Jordi Ribas-Ariño, Rosendo Valero, Guillermo Albareda, Ibério de P. R. Moreira, Wolfgang Quapp
Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States
published pages: 5426-5439, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b01061
Journal of Chemical Theory and Computation 15/10 2020-02-12
2019 Devashish Pandey, Enrique Colomés, Guillermo Albareda, Xavier Oriols
Stochastic Schrödinger Equations and Conditional States: A General Non-Markovian Quantum Electron Transport Simulator for THz Electronics
published pages: 1148, ISSN: 1099-4300, DOI: 10.3390/e21121148
Entropy 21/12 2020-02-12
2019 Guillermo Albareda, Arnau Riera, Miguel Gonzalez, Josep Maria Bofill, Iberio de P. R Moreira, Rosendo Valero, Ivano Tavernelli
Quantum equilibration of a model system Porphine
published pages: , ISSN: , DOI:
2020-02-12
2019 Pandey, Devashish; Oriols, Xavier; Albareda, Guillermo
Proposal for a clumsiness-free test of macroscopic realism
published pages: , ISSN: , DOI:
1 2020-02-12
2019 Guillermo Albareda, Aaron Kelly, Angel Rubio
Nonadiabatic quantum dynamics without potential energy surfaces
published pages: , ISSN: 2475-9953, DOI: 10.1103/PhysRevMaterials.3.023803
Physical Review Materials 3/2 2020-02-12

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