Related papers: Detailed balance in mixed quantum-classical mappin…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
By using a recently proposed probabilistic approach, we determine the exact ground state of a class of matrix Hamiltonian models characterized by the fact that in the thermodynamic limit the multiplicities of the potential values assumed by…
A major topic of (classical) ergodic theory is to examine qualitatively how the phase space of dynamical systems is penetrated by the orbits of their dynamics. We consider interacting qubit systems with dynamics according to 4-local…
A phase-space semiclassical approximation valid to $O(\hbar)$ at short times is used to compare semiclassical accuracy for long-time and stationary observables in chaotic, stable, and mixed systems. Given the same level of semiclassical…
Surface hopping algorithms are popular tools to study dynamics of the quantum-classical mixed systems. In this paper, we propose a surface hopping algorithm in diabatic representations, based on time dependent perturbation theory and…
Fault systems have geometrically complex structures in nature, such as stepovers, bends, branches, and roughness. Many geological and geophysical studies have shown that the geometrical complexity of fault systems in nature decisively…
We address the decay in open chaotic quantum systems and calculate semiclassical corrections to the classical exponential decay. We confirm random matrix predictions and, going beyond, calculate Ehrenfest time effects. To support our…
Mappings of classical computation onto statistical mechanics models have led to remarkable successes in addressing some complex computational problems. However, such mappings display thermodynamic phase transitions that may prevent reaching…
In the paper we derive a semiclassical model for surface hopping allowing quantum dynamical non-adiabatic transition between different potential energy surfaces in which cases the classical Born-Oppenheimer approximation breaks down. The…
Several methods in nonadiabatic molecular dynamics are based on Madelung's hydrodynamic description of nuclear motion, while the electronic component is treated as a finite-dimensional quantum system. In this context, the quantum potential…
Atomistic modelling of phase transitions, chemical reactions, or other rare events that involve overcoming high free energy barriers usually entails prohibitively long simulation times. Introducing a bias potential as a function of an…
Relaxation of few-body quantum systems can strongly depend on the initial state when the system's semiclassical phase space is mixed, i.e., regions of chaotic motion coexist with regular islands. In recent years, there has been much effort…
In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and momentum, each…
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…
Non-positive Markov approximations are sometimes used to describe the dynamics of qubits in weak interaction with suitable environments; the appearance of negative probabilities is avoided by assuming that the transient regime eliminates…
Mixed states of a quantum system, represented by density operators, can be decomposed as a statistical mixture of pure states in a number of ways where each decomposition can be viewed as a different preparation recipe. However the fact…
The EHP and the MCAP provide new rigorous weak variational formalism for a broad range of initial boundary value problems in mathematical physics and mechanics. Both approaches utilize the mixed formulation and lead to the development of…
The task of finding optimal protocols that minimize the energetic cost of thermodynamic processes of long yet finite duration $\tau$ is a pressing one. We approach this problem here in a rigorous and systematic fashion by means of the…
We study a periodically driven macrospin system with anisotropic long-range interactions and collective dissipation, described by a Lindblad master equation. In the thermodynamic limit ($N\to\infty$), a mean-field treatment yields classical…