Unraveling molecular quantum dynamics with accelerated ab initio algorithms

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

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

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

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