Related papers: Steps in the exact time-dependent potential energy…
We discuss nuclear dynamics at molecule-metal interfaces including non-equilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
We use computer simulation to investigate the topology of the potential energy $V(\{{\bf R}\})$ and to search for doublewell potential's (DWP) in a model glass . By a sequence of Newtonian and dissipative dynamics we find different minima…
Dynamical phase transitions (DPTs) characterize critical changes in system behavior occurring at finite times, providing a lens to study nonequilibrium phenomena beyond conventional equilibrium physics. While extensively studied in quantum…
In order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state) as in Marcus theory. In this letter, we report that a novel,…
We introduce an adiabatic perturbation theory for quantum systems with degenerate energy spectra. This perturbative series enables one to rigorously establish conditions for the validity of the adiabatic theorem of quantum mechanics for…
In their recent paper, Yan-Xiong Du et al. [Phys. Rev. A 84, 034103 (2011)] claim to have found a non-Abelian adiabatic geometric phase associated with the energy eigenstates of a large-detuned $\Lambda$ three-level system. They further…
In this work, we derive exact solutions of a dynamical equation, which can represent all two-level Hermitian systems driven by periodic $N$-step driving fields. For different physical parameters, this dynamical equation displays various…
Physical foundations of adiabatic and nonadiabatic electronics of materials are considered in this article. It is shown the limitation of adiabatic approach to electronics of materials. It is shown that nonadiabatic physical properties of…
We have developed an approximate way of dealing with explicit energy-dependence of non-local nucleon optical potentials as used to predict the $(d,p)$ cross sections within the adiabatic theory. Within this approximation, the non-local…
The dynamics of low-energy induced fission is explored using a consistent microscopic framework that combines the time-dependent generator coordinate method (TDGCM) and time-dependent nuclear density functional theory (TDDFT). While the…
Spatial adiabatic passage represents a new way to design integrated photonic devices. In conventional adiabatic passage designs require smoothly varying waveguide separations. Here we show modelling of adiabatic passage devices where the…
Akin to the traditional quasi-classical trajectory method for investigating the dynamics on a single adiabatic potential energy surface for an elementary chemical reaction, we carry out the dynamics on a 2-state ab initio potential energy…
A review of the present state of investigations of the pseudospin-electron model (PEM), which is used in the theory of strongly correlated electron systems, is given. The model is used to describe the systems with the locally anharmonic…
The anisotropic surface free energy, Andreev surface free energy, and equilibrium crystal shape (ECS) z=z(x,y) are calculated numerically using a transfer matrix approach with the density matrix renormalization group (DMRG) method. The…
Machine-learned interatomic potentials (MLPs) provide near density functional theory (DFT) accuracy at reduced computational cost, but their reliability depends on representative training data and often deteriorates in transition-state…
In this thesis, it is presented a set of results in adiabatic dynamics (closed and open system) and transitionless quantum driving that promote some advances in our understanding on quantum control and Hamiltonian inverse engineering. In…
Variable steps implicit-explicit multistep methods for PDEs have been presented in [17], where the zero-stability is studied for ODEs; however, the stability analysis still remains an open question for PDEs. Based on the idea of linear…
Active particles are non-equilibrium entities that uptake energy and convert it into self-propulsion. A dynamically rich class of inertial active particles having features of wave-particle coupling and wave memory are walking/superwalking…