Related papers: Quantum Trajectory Approach to Molecular Dynamics …
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…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
In this letter we introduce the concept of a driven quantum walk. This work is motivated by recent theoretical and experimental progress that combines quantum walks and parametric down- conversion, leading to fundamentally different…
We study the phenomenon of the "walking droplet", by means of numerical fluid dynamics simulations using the Smoothed Particle Hydrodynamics numerical method. This phenomenon occurs when a millimetric drop is released on the surface of an…
We carried out extensive studies to examine the performance of the fewest-switches surface hopping method in the description of the ultrafast intersystem crossing dynamic of various singlet-triplet (S-T) models by comparison with the…
We analyze the dynamics of multiparticle discrete-time quantum walk on the two-dimensional lattice, with an interaction inspired on a classical model for gas collision, called HPP model. In this classical model, the direction of motion…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
We introduce a combined molecular dynamics (MD) and quantum trajectories (QT) code to simulate the effects of near-resonant optical fields on state-vector evolution and particle motion in a collisional system. In contrast to collisionless…
Quantum computing employs controllable interactions to perform sequences of logical gates and entire algorithms on quantum registers. This paradigm has been widely explored, e.g., for simulating dynamics of manybody systems by decomposing…
Quantum walks have been shown to have a wide range of applications, from artificial intelligence, to photosynthesis, and quantum transport. Quantum stochastic walks (QSWs) generalize this concept to additional non-unitary evolution. In this…
We develop a unified quantum geometric framework to understand reactive quantum dynamics. The critical roles of the quantum geometry of adiabatic electronic states in both adiabatic and non-adiabatic quantum dynamics are unveiled. A…
Non-adiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy surfaces and couplings between them, calculated at a chosen level of theory, yet…
We introduce a geometrical framework to construct a large class of time-dependent quantum systems, in which the position of a classical particle moving autonomously on a smooth connected manifold is used to steer a quantum Hamiltonian over…
Intersystem crossing is a radiationless process that can take place in a molecule irradiated by UV-Vis light, thereby playing an important role in many environmental, biological and technological processes. This paper reviews different…
Quantum trajectories describe the stochastic evolution of an open quantum system conditioned on continuous monitoring of its output, such as by an ideal photodetector. In practice an experimenter has access to an output filtered through…
We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension of the RPMD idea, this method is based on an exact, imaginary time path-integral…
Molecular dynamics with electronic friction (MDEF) approach can describe nonadiabatic effects accurately at metal surfaces in the weak nonadiabatic limit. That being said, MDEF treats nuclear motion classically, such that the nuclear…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
Three coarse-grained molecular dynamics (MD) models are investigated with the aim of developing and analyzing multiscale methods which use MD simulations in parts of the computational domain and (less detailed) Brownian dynamics (BD)…