Unraveling molecular quantum dynamics with accelerated ab initio algorithms

Accelerating path integral evaluation of equilibrium and kinetic isotope effects

Autorzy: Konstantin Karandashev
Opublikowane w: 2018
Wydawca: EPFL
DOI: 10.5075/epfl-thesis-8211

Efficient ab initio semiclassical dynamics for linear and nonlinear electronic spectroscopy

Autorzy: Tomislav Begušić
Opublikowane w: 2021
Wydawca: EPFL
DOI: 10.5075/epfl-thesis-9240

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

Autorzy: Seonghoon Choi
Opublikowane w: 2022
Wydawca: EPFL
DOI: 10.5075/epfl-thesis-9234

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

Autorzy: Julien Roulet
Opublikowane w: 2021
Wydawca: EPFL
DOI: 10.5075/epfl-thesis-8790

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

Autorzy: Antonio Prlj, Tomislav Begušić, Zhan Tong Zhang, George Cameron Fish, Marius Wehrle, Tomáš Zimmermann, Seonghoon Choi, Julien Roulet, Jacques-Edouard Moser, Jiří Vaníček
Opublikowane w: Journal of Chemical Theory and Computation, Numer 16/4, 2020, Strona(/y) 2617-2626, ISSN 1549-9618
Wydawca: 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

Autorzy: Julien Roulet, Jiří Vaníček
Opublikowane w: The Journal of Chemical Physics, Numer 154/15, 2021, Strona(/y) 154106, ISSN 0021-9606
Wydawca: 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?

Autorzy: Seonghoon Choi, Jiří Vaníček
Opublikowane w: The Journal of Chemical Physics, Numer 154/12, 2021, Strona(/y) 124119, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0046067

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

Autorzy: Alan Scheidegger, Jiří Vaníček, Nikolay V. Golubev
Opublikowane w: The Journal of Chemical Physics, Numer 156/3, 2022, Strona(/y) 034104, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0076609

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

Autorzy: Seonghoon Choi, Jiří Vaníček
Opublikowane w: The Journal of Chemical Physics, Numer 151/23, 2019, Strona(/y) 234102, ISSN 0021-9606
Wydawca: 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

Autorzy: Marcel Binz, Lukas Bruder, Lipeng Chen, Maxim F. Gelin, Wolfgang Domcke, Frank Stienkemeier
Opublikowane w: Optics Express, Numer 28/18, 2020, Strona(/y) 25806, ISSN 1094-4087
Wydawca: Optical Society of America
DOI: 10.1364/oe.396108

Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules

Autorzy: Nikolay V. Golubev, Jiří Vaníček, Alexander I. Kuleff
Opublikowane w: Physical Review Letters, Numer 127/12, 2021, Strona(/y) 123001, ISSN 0031-9007
Wydawca: American Physical Society
DOI: 10.1103/physrevlett.127.123001

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

Autorzy: Julien Roulet, Jiří Vaníček
Opublikowane w: The Journal of Chemical Physics, Numer 155/20, 2021, Strona(/y) 204109, ISSN 0021-9606
Wydawca: 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

Autorzy: Tomislav Begušić, Jiří Vaníček
Opublikowane w: The Journal of Chemical Physics, Numer 153/18, 2020, Strona(/y) 184110, ISSN 0021-9606
Wydawca: 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

Autorzy: Tomislav Begušić, Jiří Vaníček
Opublikowane w: The Journal of Physical Chemistry Letters, Numer 12/11, 2021, Strona(/y) 2997-3005, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.1c00123

High-order geometric integrators for representation-free Ehrenfest dynamics

Autorzy: Seonghoon Choi, Jiří Vaníček
Opublikowane w: The Journal of Chemical Physics, Numer 155/12, 2021, Strona(/y) 124104, ISSN 0021-9606
Wydawca: 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

Autorzy: Tomislav Begušić, Enrico Tapavicza, Jiří Vaníček
Opublikowane w: Journal of Chemical Theory and Computation, 2022, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.2c00030

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

Autorzy: Tomislav Begušić, Jirí Vaníček
Opublikowane w: CHIMIA International Journal for Chemistry, Numer 75, 2021, Strona(/y) 261-266, ISSN 0009-4293
Wydawca: Schweizerische Chemische Gedellschaft
DOI: 10.2533/chimia.2021.261

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

Autorzy: Tomislav Begušić, Jiří Vaníček
Opublikowane w: The Journal of Chemical Physics, Numer 153/2, 2020, Strona(/y) 024105, ISSN 0021-9606
Wydawca: 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

Autorzy: Sergey V. Antipov, Swarnendu Bhattacharyya, Krystel El Hage, Zhen-Hao Xu, Markus Meuwly, Ursula Rothlisberger, Jiří Vaníček
Opublikowane w: Structural Dynamics, Numer 4/6, 2017, Strona(/y) 061509, ISSN 2329-7778
Wydawca: AIP
DOI: 10.1063/1.4996559

Several Semiclassical Approaches to Time-resolved Spectroscopy

Autorzy: Jiří Vaníček
Opublikowane w: CHIMIA International Journal for Chemistry, Numer 71/5, 2017, Strona(/y) 283-287, ISSN 0009-4293
Wydawca: 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

Autorzy: Aurélien Patoz, Tomislav Begušić, Jiří Vaníček
Opublikowane w: The Journal of Physical Chemistry Letters, Numer 9 (9), 2018, Strona(/y) 2367-2372, ISSN 1948-7185
Wydawca: 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

Autorzy: Tomislav Begušić, Aurélien Patoz, Miroslav Šulc, Jiří Vaníček
Opublikowane w: Chemical Physics, Numer 515, 2018, Strona(/y) 152-163, ISSN 0301-0104
Wydawca: Elsevier BV
DOI: 10.1016/j.chemphys.2018.08.003

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

Autorzy: Tomislav Begušić, Julien Roulet, Jiří Vaníček
Opublikowane w: The Journal of Chemical Physics, Numer 149/24, 2018, Strona(/y) 244115, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/1.5054586

Single-Hessian thawed Gaussian approximation

Autorzy: Tomislav Begušić, Manuel Cordova, and Jiří Vaníček
Opublikowane w: The Journal of Chemical Physics, Numer 150/15, 2019, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/1.5090122

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

Autorzy: Julien Roulet, Seonghoon Choi, Jiří Vaníček
Opublikowane w: The Journal of Chemical Physics, Numer 150/20, 2019, Strona(/y) 204113, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/1.5094046

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

Autorzy: Seonghoon Choi, Jiří Vaníček
Opublikowane w: The Journal of Chemical Physics, Numer 150/20, 2019, Strona(/y) 204112, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/1.5092611

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

Autorzy: Konstantin Karandashev, Jiří Vaníček
Opublikowane w: The Journal of Chemical Physics, Numer 151/17, 2019, Strona(/y) 174116, ISSN 0021-9606
Wydawca: 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?

Autorzy: Seonghoon Choi, Jiří Vaníček
Opublikowane w: The Journal of Chemical Physics, Numer 153/21, 2020, Strona(/y) 211101, ISSN 0021-9606
Wydawca: 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

Autorzy: Nikolay V. Golubev, Tomislav Begušić, Jiří Vaníček
Opublikowane w: Physical Review Letters, Numer 125/8, 2020, ISSN 0031-9007
Wydawca: American Physical Society
DOI: 10.1103/physrevlett.125.083001

Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules

Autorzy: Nikolay Golubev and Jiri Vanicek
Opublikowane w: CHIMIA International Journal for Chemistry, 2022, ISSN 0009-4293
Wydawca: Schweizerische Chemische Gedellschaft

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

Autorzy: Jiří Vaníček, Tomislav Begušić
Opublikowane w: Molecular Spectroscopy and Quantum Dynamics, 2021, Strona(/y) 199-229, ISBN 9780128172346
Wydawca: Elsevier
DOI: 10.1016/b978-0-12-817234-6.00011-8

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