As the world's population increases and substantial industrial growth continues, the energy
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

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 …

1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

Adiabatic nuclear potential energy surfaces (PESs) defined via the Born–Oppenheimer (BO)
approximation are a fundamental concept underlying chemical reactivity theory. For a wide …

We present a slightly improved version of our augmented fewest switches surface hopping
(A-FSSH) algorithm and apply it to the calculation of transition rates between diabatic …

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 …

Spikes in the time-derivative coupling (TDC) near surface crossings make the accurate
integration of the time-dependent Schrödinger equation in nonadiabatic molecular …

Two-dimensional materials, such as graphene and monolayer transition metal
dichalcogenides, allow the fabrication of multilayer structures without lattice matching …