Related papers: Quantum-Classical Non-Adiabatic Dynamics: Coupled-…
We use the equations of motion of non-interacting electrons in a one-dimensional system to numerically study different aspects of charge pumping. We study the effects of the pumping frequency, amplitude, band filling and finite bias on the…
Non-equilibrium thermodynamics can provide strong advantages when compared to more standard equilibrium situations. Here, we present a general framework to study its application to concrete problems, which is valid also beyond the…
We describe vacuum fluctuations and photon-field correlations in interacting quantum mechanical light-matter systems, by generalizing the application of mixed quantum-classical dynamics techniques. We employ the multi-trajectory…
This work is a benchmark study for quantum-classical computing method with a real-world optimization problem from industry. The problem involves scheduling and balancing jobs on different machines, with a non-linear objective function. We…
We have suggested a method for treating different quantum few-body dynamics without usual partial-wave analysis. With this approach new results were obtained in the physics of ultracold atom-atom collisions and ionization and…
We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC…
The classical model that describes the motion of an atom in a magnetic trap is solved in order to investigate the relationship between the failure of the usual adiabatic approximation assumption and the physical parameters of the trap. This…
Nonadiabatic dynamical processes are one of the most important quantum mechanical phenomena in chemical, materials, biological, and environmental molecular systems, where the coupling between different electronic states is either inherent…
We study the dynamics of quantum systems interacting with a stream of entangled qubits. Under fairly general conditions, we present a detailed framework describing the conditional dynamical maps for the system, called quantum trajectories,…
The accurate computational study of wavepacket nuclear dynamics is considered to be a classically intractable problem, particularly with increasing dimensions. Here we present two algorithms that, in conjunction with other methods developed…
We propose a systematic approach to the basis set extension for nonadiabatic dynamics of entangled combination of nuclear coherent states (CSs) evolving according to the time-dependent variational principle (TDVP). TDVP provides a rigorous…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
The Hamiltonian cycle problem (HCP), which is an NP-complete problem, consists of having a graph G with n nodes and m edges and finding the path that connects each node exactly once. In this paper we compare some algorithms to solve a…
Quantum thermodynamics aims at investigating both the emergence and the limits of the laws of thermodynamics from a quantum mechanical microscopic approach. In this scenario, thermodynamic processes with no heat exchange, namely, adiabatic…
We present a mixed quantum-classical approach to strong-field ionization - a semiclassical two-step model with quantum input. In this model the initial conditions for classical trajectories that simulate electron wave packet after…
We study the back-reaction of quantum systems onto classical ones. Taking the starting point that semi-classical physics should be described at all times by a point in classical phase space and a quantum state in Hilbert space, we consider…
Inspired by path-integral solutions to the quantum relaxation problem, we develop a numerical method to solve classical stochastic differential equations with multiplicative noise that avoids averaging over trajectories. To test the method,…
Fewest-switches surface hopping is studied in the context of quantum-classical Liouville dynamics. Both approaches are mixed quantum-classical theories that provide a way to describe and simulate the nonadiabatic quantum dynamics of…
Quasiclassical methods for non-adiabatic quantum dynamics can reveal new features of quantum effects, such as tunneling evolution, that are harder to reveal in standard treatments based on wave functions of stationary states. Here, these…
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a plethora of photochemical and photophysical…