Unraveling molecular quantum dynamics with accelerated ab initio algorithms

Informazioni relative al progetto

MOLEQULE

ID dell’accordo di sovvenzione: 683069

DOI

10.3030/683069

Progetto chiuso

Data della firma CE 12 Luglio 2016

Data di avvio 1 Settembre 2016

Data di completamento 28 Febbraio 2022

Finanziato da

• EXCELLENT SCIENCE - European Research Council (ERC)

Costo totale

€ 1 998 638,00

Contributo UE

€ 1 998 638,00

Coordinato da

ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE
Switzerland

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Pubblicazioni

Thesis and dissertations (4)

Accelerating path integral evaluation of equilibrium and kinetic isotope effects

Autori: Konstantin Karandashev
Pubblicato in: 2018
Editore: EPFL
DOI: 10.5075/epfl-thesis-8211

Efficient ab initio semiclassical dynamics for linear and nonlinear electronic spectroscopy

Autori: Tomislav Begušić
Pubblicato in: 2021
Editore: EPFL
DOI: 10.5075/epfl-thesis-9240

High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical intersections

Autori: Seonghoon Choi
Pubblicato in: 2022
Editore: EPFL
DOI: 10.5075/epfl-thesis-9234

Efficient geometric integrators for the linear and nonlinear time-dependent Schrödinger equation

Autori: Julien Roulet
Pubblicato in: 2021
Editore: EPFL
DOI: 10.5075/epfl-thesis-8790

Peer reviewed articles (26)

Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene

Autori: Antonio Prlj, Tomislav Begušić, Zhan Tong Zhang, George Cameron Fish, Marius Wehrle, Tomáš Zimmermann, Seonghoon Choi, Julien Roulet, Jacques-Edouard Moser, Jiří Vaníček
Pubblicato in: Journal of Chemical Theory and Computation, Numero 16/4, 2020, Pagina/e 2617-2626, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.0c00079

Time-reversible and norm-conserving high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory

Autori: Julien Roulet, Jiří Vaníček
Pubblicato in: The Journal of Chemical Physics, Numero 154/15, 2021, Pagina/e 154106, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0050071

How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation?

Autori: Seonghoon Choi, Jiří Vaníček
Pubblicato in: The Journal of Chemical Physics, Numero 154/12, 2021, Pagina/e 124119, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0046067

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

Autori: Alan Scheidegger, Jiří Vaníček, Nikolay V. Golubev
Pubblicato in: The Journal of Chemical Physics, Numero 156/3, 2022, Pagina/e 034104, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0076609

A time-reversible integrator for the time-dependent Schrödinger equation on an adaptive grid

Autori: Seonghoon Choi, Jiří Vaníček
Pubblicato in: The Journal of Chemical Physics, Numero 151/23, 2019, Pagina/e 234102, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5127856

Effects of high pulse intensity and chirp in two-dimensional electronic spectroscopy of an atomic vapor

Autori: Marcel Binz, Lukas Bruder, Lipeng Chen, Maxim F. Gelin, Wolfgang Domcke, Frank Stienkemeier
Pubblicato in: Optics Express, Numero 28/18, 2020, Pagina/e 25806, ISSN 1094-4087
Editore: Optical Society of America
DOI: 10.1364/oe.396108

Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules

Autori: Nikolay V. Golubev, Jiří Vaníček, Alexander I. Kuleff
Pubblicato in: Physical Review Letters, Numero 127/12, 2021, Pagina/e 123001, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.1103/physrevlett.127.123001

An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation

Autori: Julien Roulet, Jiří Vaníček
Pubblicato in: The Journal of Chemical Physics, Numero 155/20, 2021, Pagina/e 204109, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0071153

On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy

Autori: Tomislav Begušić, Jiří Vaníček
Pubblicato in: The Journal of Chemical Physics, Numero 153/18, 2020, Pagina/e 184110, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0031216

Finite-Temperature, Anharmonicity, and Duschinsky Effects on the Two-Dimensional Electronic Spectra from Ab Initio Thermo-Field Gaussian Wavepacket Dynamics

Autori: Tomislav Begušić, Jiří Vaníček
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 12/11, 2021, Pagina/e 2997-3005, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.1c00123

High-order geometric integrators for representation-free Ehrenfest dynamics

Autori: Seonghoon Choi, Jiří Vaníček
Pubblicato in: The Journal of Chemical Physics, Numero 155/12, 2021, Pagina/e 124104, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0061878

Applicability of the Thawed Gaussian Wavepacket Dynamics to the Calculation of Vibronic Spectra of Molecules with Double-Well Potential Energy Surfaces

Autori: Tomislav Begušić, Enrico Tapavicza, Jiří Vaníček
Pubblicato in: Journal of Chemical Theory and Computation, 2022, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.2c00030

Efficient Semiclassical Dynamics for Vibronic Spectroscopy beyond Harmonic, Condon, and Zero-Temperature Approximations

Autori: Tomislav Begušić, Jirí Vaníček
Pubblicato in: CHIMIA International Journal for Chemistry, Numero 75, 2021, Pagina/e 261-266, ISSN 0009-4293
Editore: Schweizerische Chemische Gedellschaft
DOI: 10.2533/chimia.2021.261

On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature

Autori: Tomislav Begušić, Jiří Vaníček
Pubblicato in: The Journal of Chemical Physics, Numero 153/2, 2020, Pagina/e 024105, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0013677

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

Autori: Sergey V. Antipov, Swarnendu Bhattacharyya, Krystel El Hage, Zhen-Hao Xu, Markus Meuwly, Ursula Rothlisberger, Jiří Vaníček
Pubblicato in: Structural Dynamics, Numero 4/6, 2017, Pagina/e 061509, ISSN 2329-7778
Editore: AIP
DOI: 10.1063/1.4996559

Several Semiclassical Approaches to Time-resolved Spectroscopy

Autori: Jiří Vaníček
Pubblicato in: CHIMIA International Journal for Chemistry, Numero 71/5, 2017, Pagina/e 283-287, ISSN 0009-4293
Editore: Schweizerische Chemische Gedellschaft
DOI: 10.2533/chimia.2017.283

On-the-Fly Ab Initio Semiclassical Evaluation of Absorption Spectra of Polyatomic Molecules beyond the Condon Approximation

Autori: Aurélien Patoz, Tomislav Begušić, Jiří Vaníček
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 9 (9), 2018, Pagina/e 2367-2372, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.8b00827

On-the-fly ab initio three thawed Gaussians approximation: A semiclassical approach to Herzberg-Teller spectra

Autori: Tomislav Begušić, Aurélien Patoz, Miroslav Šulc, Jiří Vaníček
Pubblicato in: Chemical Physics, Numero 515, 2018, Pagina/e 152-163, ISSN 0301-0104
Editore: Elsevier BV
DOI: 10.1016/j.chemphys.2018.08.003

On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra

Autori: Tomislav Begušić, Julien Roulet, Jiří Vaníček
Pubblicato in: The Journal of Chemical Physics, Numero 149/24, 2018, Pagina/e 244115, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5054586

Single-Hessian thawed Gaussian approximation

Autori: Tomislav Begušić, Manuel Cordova, and Jiří Vaníček
Pubblicato in: The Journal of Chemical Physics, Numero 150/15, 2019, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5090122

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation

Autori: Julien Roulet, Seonghoon Choi, Jiří Vaníček
Pubblicato in: The Journal of Chemical Physics, Numero 150/20, 2019, Pagina/e 204113, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5094046

Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation

Autori: Seonghoon Choi, Jiří Vaníček
Pubblicato in: The Journal of Chemical Physics, Numero 150/20, 2019, Pagina/e 204112, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5092611

A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations

Autori: Konstantin Karandashev, Jiří Vaníček
Pubblicato in: The Journal of Chemical Physics, Numero 151/17, 2019, Pagina/e 174116, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5124469

Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection?

Autori: Seonghoon Choi, Jiří Vaníček
Pubblicato in: The Journal of Chemical Physics, Numero 153/21, 2020, Pagina/e 211101, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0033410

On-the-Fly ab initio Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules Reveals a Simple Mechanism of Decoherence

Autori: Nikolay V. Golubev, Tomislav Begušić, Jiří Vaníček
Pubblicato in: Physical Review Letters, Numero 125/8, 2020, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.1103/physrevlett.125.083001

Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules

Autori: Nikolay Golubev and Jiri Vanicek
Pubblicato in: CHIMIA International Journal for Chemistry, 2022, ISSN 0009-4293
Editore: Schweizerische Chemische Gedellschaft

Book chapters (1)

Ab Initio Semiclassical Evaluation of Vibrationally Resolved Electronic Spectra With Thawed Gaussians

Autori: Jiří Vaníček, Tomislav Begušić
Pubblicato in: Molecular Spectroscopy and Quantum Dynamics, 2021, Pagina/e 199-229, ISBN 9780128172346
Editore: Elsevier
DOI: 10.1016/b978-0-12-817234-6.00011-8