This work introduces the PYXAID program, developed for non-adiabatic molecular dynamics
simulations in condensed matter systems. By applying the classical path approximation to …

In our previous work [J. Chem. Theory Comput. 2013, 9, 4959], we introduced the PYXAID
program, developed for the purpose of performing nonadiabatic molecular dynamics …

A novel nonadiabatic molecular dynamics scheme is applied to study the singlet fission (SF)
process in pentacene dimers as a function of longitudinal and lateral displacements of the …

Charge carrier multiplication in organic heterojunction systems, a process known as singlet
fission (SF), holds promise for development of solar cells with enhanced photon-to-electron …

Excited state dynamics at the nanoscale requires treatment of systems involving hundreds
and thousands of atoms. In the majority of cases, depending on the process under …

The review discusses the results of ab initio time-dependent density functional theory and
non-adiabatic molecular dynamics simulations of photoinduced dynamics of charges …

Third-generation photovolatics require demanding cost and power conversion efficiency
standards, which may be achieved through efficient exciton multiplication. Therefore …

Following recent experiments [Science 2010, 328, 1543; PNAS 2011, 108, 965], we report
an ab initio nonadiabatic molecular dynamics (NAMD) simulation of the ultrafast …

The multiplication rates of hot carriers in CdSe quantum dots are quantified using an
atomistic pseudopotential approach and first-order perturbation theory. We consider both the …

The investigation of sub-nanosecond exciton dynamics in HgTe colloidal quantum dots
using ultrafast transient absorption spectroscopy is reported. The transmittance change …