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BeBOP

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

Total Cost €

EC-Contrib. €

Partnership

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Outcomes and
results

BeBOP project word cloud

Explore the words cloud of the BeBOP project. It provides you a very rough idea of what is the project "BeBOP" about.

molecular complexes electron treat conditional overcomes trade describe correlated desired starts artificial light predictive mathematical practical coupled nuclear shift meet numerically premise born angel off guillermo harvesting difficulties researcher host prof approached rubio appropriate computational efficiency fundamental expansion fails electrons platform accuracy dr performance dynamics radically albareda huang goes ab nonadiabatic motion grounds paradigm framework supervisor nuclei cd decomposition initio systematic relies

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 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.	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

List of publications.
year	authors and title	journal	last update
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-AriÃ±o, Rosendo Valero, Guillermo Albareda, IbÃ©rio 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 ColomÃ©s, Guillermo Albareda, Xavier Oriols Stochastic SchrÃ¶dinger 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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