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Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings
The usage of time-derivative non-adiabatic coupling terms and partially coupled time-dependent equations are investigated to accelerate non-adiabatic dynamics of the results and computational cost...
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Calculation of non-adiabatic coupling vectors in a local-orbital basis set
In this paper we analyze the calculation of non-adiabatic coupling vectors in a basis set of local orbitals and derive an expression to calculate them in a practical and computationally efficient way. Some examples of the a...
BM - Fyzika pevných látek a magnetismus
- 2013 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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On the VB Adiabatic-diabatic Picture of Bonding in CO 2+ .
Simple methods to calculate non-adiabatic coupling elements and to approximately diabatize electronic states of the singlet pí manifold of a classical VB model that the bound character of an adiabatic state is comp...
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Non-adiabatic correction for coupled Morse oscillators using Hutson and Howard perturbation theory
BG - Jaderná, atomová a molekulová fyzika, urychlovače
- 1995 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Full quantum study of non-radiative inelastic processes in lithium-helium ion-atom collisions
. Radial non-adiabatic coupling matrix elements between states of the same symmetry are calculated. Quantum non-adiabatic nuclear dynamics is studied by the reprojection method, which takes into account al...
BG - Jaderná, atomová a molekulová fyzika, urychlovače
- 2015 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
The inverse problem of two-state quantum systems with non-adiabatic static linear coupling
We consider the inverse problem of determining the coupling coefficients in a two-state Schrodinger system. We prove a Lipschitz stability inequality for the zeroth- and first-order coupling terms by finitely many partial lateral me...
Applied mathematics
- 2021 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
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Non-adiabatic molecular dynamic simulations of opening reaction of molecular junctions
We report non-adiabatic molecular dynamic simulations of the ring opening reaction of diarylethene (DAE) derivative molecules, both free standing and embedded between gold electrodes. Simulations are performed by the surface hopping...
Electrical and electronic engineering
- 2016 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Cis-trans photoisomerization of azobenzene upon excitation to the S-1 state: An ab initio molecular dynamics and QM/MM study
both in gas phase and in solution. Our study is based on ab initio non-adiabatic dynamics simulations with the non-adiabatic effects included via the fewest-switches surfacehopping method with potential-energy sur...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- D •
- Link
Rok uplatnění
D - Stať ve sborníku
Výsledek na webu
Non adiabatic calometer
Non adiabatic metod on the principle of mixing calorimeter focuses on correction of heat loss . In fact, each part of the heat supplied to the calorimeter system uses to heat its components and part is paid to the surroundings. This...
JN - Stavebnictví
- 2013 •
- Gfunk •
- Link
Rok uplatnění
Gfunk - Funkční vzorek
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Adiabatic temperature change from non-adiabatic measurements
A methodology to obtain the adiabatic temperature change from non-adiabatic measurements is presented. The methodology combines measurements of temperature changes. The results for Gadolinium indicate an ability to determin...
BM - Fyzika pevných látek a magnetismus
- 2016 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
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