Related papers: Conformationally controlled photochemistry studied…
A semicalssical method based on surface-hopping techniques is developed to model the dynamics of radiative association with electronic transitions in arbitrary polyatomic systems. It can be proven that our method is an extension of the…
We address the issues of decoherence, frustrated hops and internal consistency in surface hopping. We demonstrate that moving away from an independent-trajectory picture is the strategy which allows us to propose a robust surface hopping…
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the…
Intersystem crossing is a radiationless process that can take place in a molecule irradiated by UV-Vis light, thereby playing an important role in many environmental, biological and technological processes. This paper reviews different…
Coarse-grained (CG) conformational surface hopping (SH) adapts the concept of multisurface dynamics, initially developed to describe electronic transitions in chemical reactions, to accurately describe classical molecular dynamics at a…
Precise control of surface properties including electrical characteristics, wettability, and friction is a prerequisite for manufacturing modern organic electronic devices. The successful combination of bottom up approaches for aligning and…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
The illumination of catalytic surfaces with a continuous or pulsed stream of photons dynamically modulates surface chemistry for faster rates, higher conversion, or product selectivity control. To establish fundamental principles of dynamic…
A theoretical justification of the empirical surface hopping method for the laser-driven molecular dynamics is given utilizing the formalism of the exact factorization of the molecular wavefunction [Abedi et al., PRL $\textbf{105}$, 123002…
Surface hopping algorithms are popular tools to study dynamics of the quantum-classical mixed systems. In this paper, we propose a surface hopping algorithm in diabatic representations, based on time dependent perturbation theory and…
Non-adiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy surfaces and couplings between them, calculated at a chosen level of theory, yet…
Selective reflection is a high-resolution spectroscopic method that allows the probing of atomic and molecular gases in the near field of dielectric cell windows. It is a sensitive technique for measuring interactions between excited atoms…
Topological photonics seeks to control the behaviour of the light through the design of protected topological modes in photonic structures. While this approach originated from studying the behaviour of electrons in solid-state materials, it…
Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping schemes are widely used and can be easily integrated with…
We study photoabsorption reaction and real Compton scattering (RCS) within the color dipole model. We rely on a photon wave function derived in the instanton vacuum model, and on the energy dependent phenomenological elastic dipole…
For years, theoretical calculations and scalable computer simulations have complemented ultrafast experiments as they offer the advantage to overcome experimental restrictions and have access to the whole dynamics. This synergy between…
The Davydov D1 ansatz, which assigns an individual bosonic trajectory to each spin state, is an efficient, yet extremely accurate trial state for time-dependent variation of the sub-Ohmic spin-boson model [J. Chem. Phys. 138, 084111…
Light harvesting as the first step in photosynthesis is of prime importance for life on earth. For a theoretical description of photochemical processes during light harvesting, spectral densities are key quantities. They serve as input…
We use a lattice Boltzmann method to study pattern formation in chemically reactive binary fluids in the regime where hydrodynamic effects are important. The coupled equations solved by the method are a Cahn-Hilliard equation, modified by…
Transmission, reflection and absorption of electromagnetic radiation and photon dispersion law for 2D photonic crystals with superconducting elements are studied. The calculation of optical properties of photonic crystals is studied by…