Unraveling molecular quantum dynamics with accelerated ab initio algorithms

Project Information

MOLEQULE

Grant agreement ID: 683069

DOI

10.3030/683069

Project closed

EC signature date 12 July 2016

Start date 1 September 2016

End date 28 February 2022

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 998 638,00

EU contribution

€ 1 998 638,00

Coordinated by

ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE
Switzerland

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Thesis and dissertations (4)

Accelerating path integral evaluation of equilibrium and kinetic isotope effects

Author(s): Konstantin Karandashev
Published in: 2018
Publisher: EPFL
DOI: 10.5075/epfl-thesis-8211

Efficient ab initio semiclassical dynamics for linear and nonlinear electronic spectroscopy

Author(s): Tomislav Begušić
Published in: 2021
Publisher: EPFL
DOI: 10.5075/epfl-thesis-9240

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

Author(s): Seonghoon Choi
Published in: 2022
Publisher: EPFL
DOI: 10.5075/epfl-thesis-9234

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

Author(s): Julien Roulet
Published in: 2021
Publisher: 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

Author(s): Antonio Prlj, Tomislav Begušić, Zhan Tong Zhang, George Cameron Fish, Marius Wehrle, Tomáš Zimmermann, Seonghoon Choi, Julien Roulet, Jacques-Edouard Moser, Jiří Vaníček
Published in: Journal of Chemical Theory and Computation, Issue 16/4, 2020, Page(s) 2617-2626, ISSN 1549-9618
Publisher: 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

Author(s): Julien Roulet, Jiří Vaníček
Published in: The Journal of Chemical Physics, Issue 154/15, 2021, Page(s) 154106, ISSN 0021-9606
Publisher: 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?

Author(s): Seonghoon Choi, Jiří Vaníček
Published in: The Journal of Chemical Physics, Issue 154/12, 2021, Page(s) 124119, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0046067

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

Author(s): Alan Scheidegger, Jiří Vaníček, Nikolay V. Golubev
Published in: The Journal of Chemical Physics, Issue 156/3, 2022, Page(s) 034104, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0076609

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

Author(s): Seonghoon Choi, Jiří Vaníček
Published in: The Journal of Chemical Physics, Issue 151/23, 2019, Page(s) 234102, ISSN 0021-9606
Publisher: 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

Author(s): Marcel Binz, Lukas Bruder, Lipeng Chen, Maxim F. Gelin, Wolfgang Domcke, Frank Stienkemeier
Published in: Optics Express, Issue 28/18, 2020, Page(s) 25806, ISSN 1094-4087
Publisher: Optical Society of America
DOI: 10.1364/oe.396108

Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules

Author(s): Nikolay V. Golubev, Jiří Vaníček, Alexander I. Kuleff
Published in: Physical Review Letters, Issue 127/12, 2021, Page(s) 123001, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.127.123001

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

Author(s): Julien Roulet, Jiří Vaníček
Published in: The Journal of Chemical Physics, Issue 155/20, 2021, Page(s) 204109, ISSN 0021-9606
Publisher: 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

Author(s): Tomislav Begušić, Jiří Vaníček
Published in: The Journal of Chemical Physics, Issue 153/18, 2020, Page(s) 184110, ISSN 0021-9606
Publisher: 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

Author(s): Tomislav Begušić, Jiří Vaníček
Published in: The Journal of Physical Chemistry Letters, Issue 12/11, 2021, Page(s) 2997-3005, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.1c00123

High-order geometric integrators for representation-free Ehrenfest dynamics

Author(s): Seonghoon Choi, Jiří Vaníček
Published in: The Journal of Chemical Physics, Issue 155/12, 2021, Page(s) 124104, ISSN 0021-9606
Publisher: 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

Author(s): Tomislav Begušić, Enrico Tapavicza, Jiří Vaníček
Published in: Journal of Chemical Theory and Computation, 2022, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.2c00030

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

Author(s): Tomislav Begušić, Jirí Vaníček
Published in: CHIMIA International Journal for Chemistry, Issue 75, 2021, Page(s) 261-266, ISSN 0009-4293
Publisher: Schweizerische Chemische Gedellschaft
DOI: 10.2533/chimia.2021.261

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

Author(s): Tomislav Begušić, Jiří Vaníček
Published in: The Journal of Chemical Physics, Issue 153/2, 2020, Page(s) 024105, ISSN 0021-9606
Publisher: 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

Author(s): Sergey V. Antipov, Swarnendu Bhattacharyya, Krystel El Hage, Zhen-Hao Xu, Markus Meuwly, Ursula Rothlisberger, Jiří Vaníček
Published in: Structural Dynamics, Issue 4/6, 2017, Page(s) 061509, ISSN 2329-7778
Publisher: AIP
DOI: 10.1063/1.4996559

Several Semiclassical Approaches to Time-resolved Spectroscopy

Author(s): Jiří Vaníček
Published in: CHIMIA International Journal for Chemistry, Issue 71/5, 2017, Page(s) 283-287, ISSN 0009-4293
Publisher: 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

Author(s): Aurélien Patoz, Tomislav Begušić, Jiří Vaníček
Published in: The Journal of Physical Chemistry Letters, Issue 9 (9), 2018, Page(s) 2367-2372, ISSN 1948-7185
Publisher: 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

Author(s): Tomislav Begušić, Aurélien Patoz, Miroslav Šulc, Jiří Vaníček
Published in: Chemical Physics, Issue 515, 2018, Page(s) 152-163, ISSN 0301-0104
Publisher: Elsevier BV
DOI: 10.1016/j.chemphys.2018.08.003

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

Author(s): Tomislav Begušić, Julien Roulet, Jiří Vaníček
Published in: The Journal of Chemical Physics, Issue 149/24, 2018, Page(s) 244115, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5054586

Single-Hessian thawed Gaussian approximation

Author(s): Tomislav Begušić, Manuel Cordova, and Jiří Vaníček
Published in: The Journal of Chemical Physics, Issue 150/15, 2019, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5090122

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

Author(s): Julien Roulet, Seonghoon Choi, Jiří Vaníček
Published in: The Journal of Chemical Physics, Issue 150/20, 2019, Page(s) 204113, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5094046

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

Author(s): Seonghoon Choi, Jiří Vaníček
Published in: The Journal of Chemical Physics, Issue 150/20, 2019, Page(s) 204112, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5092611

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

Author(s): Konstantin Karandashev, Jiří Vaníček
Published in: The Journal of Chemical Physics, Issue 151/17, 2019, Page(s) 174116, ISSN 0021-9606
Publisher: 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?

Author(s): Seonghoon Choi, Jiří Vaníček
Published in: The Journal of Chemical Physics, Issue 153/21, 2020, Page(s) 211101, ISSN 0021-9606
Publisher: 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

Author(s): Nikolay V. Golubev, Tomislav Begušić, Jiří Vaníček
Published in: Physical Review Letters, Issue 125/8, 2020, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.125.083001

Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules

Author(s): Nikolay Golubev and Jiri Vanicek
Published in: CHIMIA International Journal for Chemistry, 2022, ISSN 0009-4293
Publisher: Schweizerische Chemische Gedellschaft

Book chapters (1)

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

Author(s): Jiří Vaníček, Tomislav Begušić
Published in: Molecular Spectroscopy and Quantum Dynamics, 2021, Page(s) 199-229, ISBN 9780128172346
Publisher: Elsevier
DOI: 10.1016/b978-0-12-817234-6.00011-8