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Unraveling molecular quantum dynamics with accelerated ab initio algorithms

Total Cost €


EC-Contrib. €






 MOLEQULE project word cloud

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

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Project "MOLEQULE" data sheet

The following table provides information about the project.


Organization address
address: BATIMENT CE 3316 STATION 1
postcode: 1015

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 Switzerland [CH]
 Project website
 Total cost 1˙998˙638 €
 EC max contribution 1˙998˙638 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2015-CoG
 Funding Scheme ERC-COG
 Starting year 2016
 Duration (year-month-day) from 2016-09-01   to  2021-08-31


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 


 Project objective

Many physical and chemical processes in nature as well as an increasing number of man-made devices exploit the quantum properties of electrons, nuclei, and the quantum signatures of the coupling between nuclear and electronic motions. To optimize the design of novel devices and to correctly interpret physical processes studied, e.g., by experiments probing the molecular dynamics induced by interactions with ultrafast laser pulses, quantitative simulations are required. Although ninety years have passed since the discovery of Schrödinger’s equation, these simulations remain extremely difficult for systems with more than a few degrees of freedom. While some physicists are satisfied with a theoretical model that describes the system qualitatively, in chemistry the promising term ``ab initio quantum molecular dynamics' is frequently misused for methods treating nuclear motion classically and using quantum mechanics only for electrons. The first goal of this project is, therefore, to bridge these two philosophies and combine accurate ab initio electronic structure calculations with accurate quantum or semiclassical treatment of the nuclear dynamics. Since the exact solution of time-dependent Schrödinger’s equation scales exponentially with the number of atoms, accelerating computers even by orders of magnitude will not break the exponential barrier to simulating molecular quantum dynamics. The second goal of this project is, therefore, developing and implementing both exact and approximate computationally efficient quantum dynamics methods applicable to polyatomic molecules. The last goal of the project is developing systematic methods for interpreting spectra of complex systems in terms of the underlying nuclear and electronic dynamics. To summarize in simple terms, the ultimate objective is developing theoretical methods that will allow replacing the popular classical molecular dynamics movies by their quantum analogs.


year authors and title journal last update
List of publications.
2019 Konstantin Karandashev, Jiří Vaníček
A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations
published pages: 174116, ISSN: 0021-9606, DOI: 10.1063/1.5124469
The Journal of Chemical Physics 151/17 2019-11-15
2017 Jiří Vaníček
Several Semiclassical Approaches to Time-resolved Spectroscopy
published pages: 283-287, ISSN: 0009-4293, DOI: 10.2533/chimia.2017.283
CHIMIA International Journal for Chemistry 71/5 2019-06-18
2018 Aurélien Patoz, Tomislav Begušić, Jiří Vaníček
On-the-Fly Ab Initio Semiclassical Evaluation of Absorption Spectra of Polyatomic Molecules beyond the Condon Approximation
published pages: 2367-2372, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.8b00827
The Journal of Physical Chemistry Letters 9 (9) 2019-06-18
2017 Sergey V. Antipov, Swarnendu Bhattacharyya, Krystel El Hage, Zhen-Hao Xu, Markus Meuwly, Ursula Rothlisberger, Jiří Vaníček
Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches
published pages: 61509, ISSN: 2329-7778, DOI: 10.1063/1.4996559
Structural Dynamics 4/6 2019-06-18
2019 Seonghoon Choi, Jiří Vaníček
Efficient geometric integrators for nonadiabatic quantum dynamics in the adiabatic basis
published pages: , ISSN: , DOI:
Accepted in J. Chem. Phys. 2019-05-22
2019 Julien Roulet, Seonghoon Choi, Jiří Vaníček
Efficient geometric integrators for nonadiabatic quantum dynamics in the diabatic basis
published pages: , ISSN: , DOI:
Revised manuscript submitted to J. Chem. Phys. 2019-05-22
2019 Jiří Vaníček,Tomislav Begušić
Ab initio semiclassical evaluation of vibrationally resolved electronic spectra with thawed Gaussians
published pages: , ISSN: , DOI:
Molecular Spectroscopy and Quantum Dynamics 2019-05-27
2019 Tomislav Begušić, Manuel Cordova, and Jiří Vaníček
Single-Hessian thawed Gaussian approximation
published pages: , ISSN: 0021-9606, DOI: 10.1063/1.5090122
The Journal of Chemical Physics 150/15 2019-05-22
2018 Tomislav Begušić, Aurélien Patoz, Miroslav Šulc, Jiří Vaníček
On-the-fly ab initio three thawed Gaussians approximation: A semiclassical approach to Herzberg-Teller spectra
published pages: 152-163, ISSN: 0301-0104, DOI: 10.1016/j.chemphys.2018.08.003
Chemical Physics 515 2019-03-18
2018 Tomislav Begušić, Julien Roulet, Jiří Vaníček
On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra
published pages: 244115, ISSN: 0021-9606, DOI: 10.1063/1.5054586
The Journal of Chemical Physics 149/24 2019-03-12

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