Related papers: Quantum-classical Dynamics of Vibration-Induced Au…
This paper reviews the linearized path integral approach for computing time dependent properties of systems that can be approximated using a mixed quantum-classical description. This approach is applied to studying vibrational pure…
In the present paper, we develop a semiclassical quasi-static model accounting for molecular double ionization in an intense laser pulse. With this model, we achieve insight into the dynamics of two highly-correlated valence electrons under…
We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [J. Chem. Phys. 137, 154107 (2012)]. To properly describe…
We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
Quantum dynamics simulations are becoming a standard tool for simulating photo-excited molecular systems involving a manifold of coupled states, known as non-adiabatic dynamics. While these simulations have had many successes in explaining…
The free motion of charged colloids within ionic solutions and in the vicinity of charged boundaries, is a phenomenon that occurs in various natural, biological and industrial settings. Here, we develop an electrohydrodynamic lubrication…
Nontrivial topology in physical systems is the driving force behind many phenomena. Notably, phases of matter must be classified in part by their topological properties. Phases with topological order (TO), such as the fractional quantum…
The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…
We study the dynamic properties of a thermal autonomous machine made up of two quantum Brownian particles, each of which is in contact with an environment at different temperature and moves on a periodic sinusoidal track. When such tracks…
Ion channels selectively transport ions, yet the underlying mechanisms remain elusive. We propose a physical model based on the Driven Damped Harmonic Oscillator (DDHO), where self-organizing turbulent structures in the ionic flow generate…
We report measurements of dynamical tunneling rates of a Bose-Einstein condensate across a barrier in classical phase space. The atoms are initially prepared in quantum states that extend over a classically regular island region. We focus…
Crank-Nicolson (C-N) Method combined with $ B $-spline basis set can be used in both time-dependent and time-independent calculations of the photoionization cross sections of atoms and molecules. For time-independent systems, it is found…
Simulating the irreversible quantum dynamics of exciton and electron transfer problems poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of quantum thermal activation and dissipation caused by the…
We characterise the dynamics of electrons in twisted bilayer graphene by analysing the time-evolution of electron waves in the atomic lattice. We perform simulations based on a kernel polynomial technique using Chebyshev polynomial; this…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
A novel quantum-classical hybrid scheme is proposed to efficiently solve large-scale combinatorial optimization problems. The key concept is to introduce a Hamiltonian dynamics of the classical flux variables associated with the quantum…
We develop a dynamical framework for quantum measurement based on stochastic but unitary evolution in projective state space. Random Hamiltonians drawn from the Gaussian Unitary Ensemble generate stochastic unitary dynamics of the quantum…
The nonequilibrium dynamics of molecular devices is studied in the framework of a generic model for single-molecule transistors: a resonant level coupled by displacement to a single vibrational mode. In the limit of a broad level and in the…
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…