相关论文: Surface hopping methodology in laser-driven molecu…
We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modeled on the level of the lattice-Boltzmann method while the…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
A generalized formalism of the so-called non-adiabatic quantum molecular dynamics is presented, which applies for atomic many-body systems in external laser fields. The theory treats the nuclear dynamics and electronic transitions…
Nuclear Berry curvature effects emerge from electronic spin degeneracy and canlead to non-trivial spin-dependent (nonadiabatic) nuclear dynamics. However, such effects are completely neglected in all current mixed quantum-classical methods…
An open quantum system refers to a system that is further coupled to a bath system consisting of surrounding radiation fields, atoms, molecules, or proteins. The bath system is typically modeled by an infinite number of harmonic…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
The dynamics of self-propelled colloidal particles are strongly influenced by their environment through hydrodynamic and, in many cases, chemical interactions. We develop a theoretical framework to describe the motion of confined active…
We consider a simple model of lossless interaction between a two-level single atom and a standing-wave single-mode laser field which creates a one-dimensional optical lattice. Internal dynamics of the atom is governed by the laser field…
Surface diffusion of small adsorbates is analyzed in terms of the so-called intermediate scattering function and dynamic structure factor, observables in experiments using the well-known quasielastic Helium atom scattering and Helium spin…
We have investigated the slow dynamics of ultrasoft particles in crystalline cluster phases, where point particles interact through the generalized exponential potential u(r) = \epsilon \exp[-(r/\sigma)^n], focusing on the cluster fcc phase…
The classical dynamics of a charged particle traveling in a laser field modeled by an elliptically polarized monochromatic electromagnetic plane wave is discussed within the time reparametrization invariant form of the non-relativistic…
The article presents a new method of linear programming, called the surface movement method. This method constructs an optimal objective path on the surface of the feasible polytope from the initial boundary point to the point at which the…
Severe methodological and numerical problems of the traditional quantum mechanical approach to the description of molecular systems are outlined. To overcome these, a simple alternative to the Born-Oppenheimer approximation is presented on…
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…
It is well known that fewest-switches surface hopping (FSSH) fails to correctly capture the quadratic scaling of rate constants with diabatic coupling in the weak-coupling limit, as expected from Fermi's golden rule and Marcus theory. To…
Recent advances in laser technology have enabled tremendous progress in photochemistry, at the heart of which is the breaking and formation of chemical bonds. Such progress has been greatly facilitated by the development of accurate…
A strengthened canonical quantization scheme for the constrained motion on a curved hypersurface is proposed with introduction of the second category of fundamental commutation relations between Hamiltonian and positions/momenta, whereas…
This work identifies geometric effects on dynamics due to nonadiabatic couplings in Born Oppenheimer systems and provides a systematic method for deriving corrections to mixed quantum-classical methods. Specifically, an exact path integral…
The Landau--Zener (LZ) type classical-trajectory surface-hopping algorithm is applied to the nonadiabatic nuclear dynamics of the ammonia cation after photoionization of the ground-state neutral molecule to the excited states of the cation.…
We examine the phase space structures that govern reaction dynamics in the absence of critical points on the potential energy surface. We show that in the vicinity of hyperbolic invariant tori it is possible to define phase space dividing…