相关论文: The DNA Nucleobase Thymine in Motion - Intersystem…

In chemical reactions, trajectories typically turn from reactants to products when crossing a dividing surface close to the normally hyperbolic invariant manifold (NHIM) given by the intersection of the stable and unstable manifolds of a…

New ab-initio surface hopping simulations of the excited state dynamics of CS$_2$ including spin-orbit coupling are compared to new experimental measurements using a multiphoton ionisation probe in a photoelectron spectroscopy experiment.…

In mixed quantum-classical simulations of molecule-metal surface interactions, the discretization of the metallic electronic continuum typically results in a closed-system representation that fails to capture the open-system nature of the…

We present studies of the atomic limit of the extended Hubbard model with pair hopping for arbitrary electron density and arbitrary chemical potential. The Hamiltonian consists of (i) the effective on-site interaction $U$ and (ii) the…

We study the superconducting phase transition, both in a graphene bilayer and in graphite. For that purpose we derive the mean-field effective potential for a stack of graphene layers presenting hopping between adjacent sheets. For…

Many processes in chemistry, physics, and biology involve rare events in which the system escapes from a metastable state by surmounting an activation barrier. Examples range from chemical reactions, protein folding, and nucleation events…

When a system's parameter is abruptly changed, a relaxation towards the new equilibrium of the system follows. We show that a crossing between the second and third eigenvalues of the relaxation matrix results in a relaxation trajectory…

Recently, the possibility of exploiting the phenomenon of spin transition (ST) has been intensively investigated, therefore, it is particularly important to study the behavior of ST under various stimuli. Here, the shape and content of the…

In this paper, we investigate signatures of topological phase transitions in interacting systems. We show that the key signature is the existence of a topologically protected level crossing, which is robust and sharply defines the…

An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…

The ultrafast nonadiabatic internal conversion in azomethane is explored by the on-the-fly trajectory surface-hopping simulations of photoinduced dynamics and femtosecond transient absorption (TA) pump-probe (PP) spectra at three…

We propose an experimental scheme to observe prethermalization and dynamical transition in one-dimensional XY spin chain with long range interaction and inhomogeneous lattice spacing, which can be readily implemented with the recently…

The capability of fewest-switches surface hopping (FSSH) to describe non-adiabatic dynamics of small and medium sized molecules under explicit excitation with external fields is evaluated. Different parameters in FSSH and combinations…

Dynamical detection of quantum phases and phase transitions (QPT) in quenched systems with experimentally convenient initial states is a topic of interest from both theoretical and experimental perspectives. Quenched from polarized states,…

We present our preliminary studies of an effective model of a superconductor with short coherence length involving magnetic interactions. The Hamiltonian considered consists of (i) the effective on-site interaction U, (ii) the intersite…

Motivated by recent experiments on Ba$_3$Cr$_2$O$_8$, we propose a theory describing low-temperature properties in magnetic field $h$ of dimer spin-$\frac12$ systems on a stacked triangular lattice with spatially anisotropic exchange…

We develop a multi-state generalisation of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new approach extends the original MASH method to be able to treat…

To accelerate the thermal equilibrium sampling of multi-level quantum systems, the infinite swapping limit of a recently proposed multi-level ring polymer representation is investigated. In the infinite swapping limit, the ring polymer…

Atoms or pairs of ions picked up by probe tips used in dynamic force microscopy (DFM) can be strongly displaced and even hop discontinuously upon approach to the sample surface. The energy barriers for some of those hops are of the right…

Recent ultrafast experiments have implicated that intrachain base-stacking rather than base-pairing mediate the fate and transport of photoexcited species in DNA chains. Here use an $SU(2)\otimes SU(2)$ lattice model which incorporates both…