Nonadiabatic molecular dynamics simulations provide a theoretical understanding of various excited-state processes in photochemistry, offering access to band widths, radiative or nonradiative relaxation and corresponding lifetimes, excited-state energies, and charge transfer. The range of method developments within the framework of time-dependent density functional theory is exceedingly large for molecular quantum chemistry. Still, it shrinks significantly when aiming to treat periodic boundary conditions. To address this gap and complement existing software packages for solid-state nonadiabatic molecular dynamics, we present an interface between the CP2K electronic structure and the NEWTON-X surface hopping codes. The interface features the generation of initial conditions, as well as adiabatic and nonadiabatic molecular dynamics, based on phenomenological or numerical time-derivative couplings. Setups are validated on gas-phase pyrazine, with electronic absorption spectra and excited-state populations for transitions between the lowest singlet states being in agreement with established molecular quantum chemistry methods. Extending the system size to crystalline pyrazine, limitations of approximate couplings are discussed, and the efficiency and applicability of the interface are demonstrated by computing broad spectra over several eV and 100 fs trajectories, considering couplings between all 80th lowest excited states, at low computational cost with a mixed semiempirical density functional theory setup.

We employed ab initio Born−Oppenheimer molecular dynamics in order to reveal the explicit solvation effects of methanol and water on the tautomeric eq…

A combined theoretical/experimental study of the photoreactivity of two flavylium-derived chalcones, 2,4,4′-trihydroxychalcone and 2,4′-dihydroxychalcone, at the multiconfigurational wavefunction leve...

Some initial results on the reactivity of a primal carbon cluster towards ammonia in space, Kalchevski, Dobromir Antonov, Trifonov, Dimitar, Kolev, Stefan Kolev, Popov, Valentin, Aleksandrov, Hristiyan, Dimov, Dimitar Angelov, Milenov, Teodor Ivanov

Some initial results on modification of aC:H films by UV-C irradiation, Milenov, T, Karaivanova, D, Stankova, N, Dimov, D, Trifonov, D, Kalchevski, D, Kolev, S, Kirilov, K, Valcheva, E

Modification of the structure and composition of tantalum oxynitride coatings depending on the deposition conditions, Donkov, N, Zykova, A, Safonov, V, Dudin, S, Yakovin, S, Sawczak, M, Klein, M, Kolev, G

Some initial results on synthesis of nanoparticles from BaTiO3 by pulsed laser ablation in liquid media, Balchev, I, Stankova, N, Dimov, D, Karaivanova, D, Gancheva, M, Iordanova, R, Avdeev, G, Zahariev, I, Genkov, K, Zyapkov, A, Milenov, T

We present a theoretical study of assembling clusters and nanoparticles in space from primordial aggregations of unbound carbon atoms. Geometry optimization and SCC-DFTB dynamics methods are employed ...

The potential of semiconducting, corrugated graphene, grown on silicon carbide, as an active element in chemosensors is studied in the present work. For this purpose, the adsorption of benzene, diazep...

Different nano-sized phases were synthesized using chemical vapor deposition (CVD) processes. The deposition took place on {001} Si substrates at about 1150–1160 °C. The carbon source was thermally de...