First-principles quantum simulations of exciton diffusion on a minimal oligothiophene chain at finite temperature

2020 ◽  
Vol 221 ◽  
pp. 406-427 ◽  
Author(s):  
Robert Binder ◽  
Irene Burghardt
Keyword(s):  
First Principles ◽  
Finite Temperature ◽  
Quantum Simulations ◽  
Exciton Diffusion ◽  
Quantum Dynamical ◽  
Dynamical Simulations

Quantum dynamical simulations for a 20-site oligothiophene chain at finite temperature highlight the stochastic driving of exciton–polarons by torsional fluctuations.

scholarly journals First-principles dynamical CPA to finite-temperature magnetism of transition metals

2010 ◽  
Vol 200 (3) ◽  
pp. 032030 ◽  
Author(s):  
Y Kakehashi ◽  
T Tamashiro ◽  
M A R Patoary ◽  
T Nakamura
Keyword(s):  
Transition Metals ◽  
First Principles ◽  
Finite Temperature

Quantum Dynamical Simulations as a Tool for Predicting Photoinjection Mechanisms in Dye-Sensitized TiO2 Solar Cells

2012 ◽  
Vol 3 (18) ◽  
pp. 2548-2555 ◽  
Author(s):  
M. Belén Oviedo ◽  
Ximena Zarate ◽  
Christian F. A. Negre ◽  
Eduardo Schott ◽  
Ramiro Arratia-Pérez ◽  
...  
Keyword(s):  
Solar Cells ◽  
Dye Sensitized ◽  
Quantum Dynamical ◽  
Dynamical Simulations

Phase Stability of the Sigma Phase in Fe-Cr Based Alloys

1995 ◽  
Vol 408 ◽  
Author(s):  
Marcel Il. F ◽  
Sluiter. Koivan Esfurjani ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Total Energy ◽  
Phase Stability ◽  
First Principles ◽  
Finite Temperature ◽  
Sigma Phase ◽  
Complex Structure ◽  
Unit Cell ◽  
Energy Calculations ◽  
Cluster Variation ◽  
The Stability

AbstractThe FeCr sigma phase is a good example of a complex structure: it. has 30 atoms in the unit cell and 5 inequivalent lattice sites, and it belongs to the class of tetrahedrally close packed structures, also known as Frank-Kaspar structures. So far. such structures have riot been treated within a first-principles statistical thermodynamics framework. It will be shown that dtlme to advances in algorithms and hardware important features of the phase stability of complex phases can be computed. The factors which affect the stability of the sigma phase have been studied using carefully selected supercells for electronic total energy calculations. cluster variation calc:ulations in the tet.rahedron approximation were performed to evaluate the effect of partial disorder and of finite temperature. The preferred occupancy of the 5 lattice sites has been investigated and is compared with experimental determinations.

scholarly journals Intramolecular Singlet Fission: Insights from Quantum Dynamical Simulations

2018 ◽  
Vol 9 (20) ◽  
pp. 5979-5986 ◽  
Author(s):  
S. Rajagopala Reddy ◽  
Pedro B. Coto ◽  
Michael Thoss
Keyword(s):  
Singlet Fission ◽  
Quantum Dynamical ◽  
Dynamical Simulations

Effects of finite temperature on the surface energy in Al alloys from first-principles calculations

2019 ◽  
Vol 479 ◽  
pp. 499-505
Author(s):  
Zhipeng Wang ◽  
Dongchu Chen ◽  
Qihong Fang ◽  
Hong Chen ◽  
Touwen Fan ◽  
...  
Keyword(s):  
Surface Energy ◽  
First Principles ◽  
Finite Temperature ◽  
Al Alloys ◽  
First Principles Calculations
Sign in / Sign up

Export Citation Format

Share Document