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Including Photoexcitation Explicitly in Trajectory-Based Nonadiabatic Dynamics at No Cost
techniques to simulate the nonadiabatic dynamics of molecules. Surprisingly, much less of a laser pulse in trajectory-based nonadiabatic dynamics at the level of the initial the excitation from the no...
Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
- 2024 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Ab initio Nonadiabatic Dynamics Involving Conical Intersection Combined with Wigner Distribution Approach to Ultrafast Spectroscopy Illustrated on Na 3 F 2 Cluster.
Nonadiabatic molecular dynamics is performed by means of the 'frozen ionic bonds' approximation on the example of Na 3 F 2 cluster. Pump-probe signals are simulated using the Wigner distribution approach....
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
What Controls the Quality of Photodynamical Simulations? Electronic Structure Versus Nonadiabatic Algorithm
The field of nonadiabatic dynamics has matured over the last decade of nonadiabatic simulations. Yet, the electronic-structure sensitivity analysis is typically neglected. In this work, we present a sensitivity ana...
Physical chemistry
- 2023 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Ab initio nonadiabatic dynamics study of ultrafast radiationless decay over conical intersections illustrated on the Na3F cluster
We present a theoretical approach for the ultrafast nonadiabatic dynamics based on the ab initio molecular dynamics carried out "on the fly" in the framework on the nonadiabatic dynamics at high level of a...
CF - Fyzikální chemie a teoretická chemie
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Newton-X: a surface-hopping program for nonadiabatic molecular dynamics
density functional theory, and other methods. Nonadiabatic dynamics simulations molecular dynamics, including nonadiabatic methods. Its modular design allows Newton-X energygradients. At the current versi...
CF - Fyzikální chemie a teoretická chemie
- 2014 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Theoretical Exploration of Ultrafast Spectroscopy of Small Clusters.
We have developed multistate ab initio molecular dynamics involving the nonadiabatic couplings calculated 'on the fly' for small alkali metal and mixed clusters. Signals for simulations of pump-probe experiments are calcula...
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Quantum Dynamics Simulations of Nonadiabatic Processes in Many-Atom Systems: Photoexcited Ba(Ar) 10 and Ba(Ar) 20 Clusters.
Annotation not available...
CF - Fyzikální chemie a teoretická chemie
- 1996 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Photodynamics simulations of thymine: relaxation into the first excited singlet state
Ab initio nonadiabatic dynamics simulations are reported for thymine with focus on the S2 to S1 deactivation using the state-averaged CASSCF method. The photodynamical between the states as well as the flatness of the S2 su...
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
MultiDyn3.0
Library package dor solution of dynamic simulations. As a part i modul for numerical integration of equations of motion using any Runge-Kutta method or any chemistry programs, which calculates needed energies, energy gradients, ...
Fluids and plasma physics (including surface physics)
- 2019 •
- R •
- Link
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R - Software
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Conformational Control of the Photodynamics of a Bilirubin Dipyrrinone Subunit: Femtosecond Spectroscopy Combined with Nonadiabatic Simulations
to the limits of semiclassical nonadiabatic simulations for simulating longer photochemical spectroscopy and by multireference electronic structure theory, where the nonadiabatic dynamics was modeled with...
Physical chemistry
- 2020 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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