Related papers: Efficient and Deterministic Propagation of Mixed Q…
Mixed quantum-classical methods provide powerful algorithms for the simulation of quantum processes in large and complex systems. The forward-backward trajectory solution of the mixed quantum-classical Liouville equation in the mapping…
The modelling of quantum heat transfer processes at the nanoscale is crucial for the development of energy harvesting and molecular electronics devices. Herein, we adopt a mixed quantum-classical description of a device, in which the open…
The quantum-classical Liouville equation describes the dynamics of a quantum subsystem coupled to a classical environment. It has been simulated using various methods, notably, surface-hopping schemes. A representation of this equation in…
We study a number of filtering schemes for the reduction of the statistical error in non-adiabatic calculations by means of the quantum-classical Liouville equation. In particular, we focus on a scheme based on setting a threshold value on…
A new approximate solution to the quantum-classical Liouville equation is derived starting from the formal solution of this equation in forward-backward form. The time evolution of a mixed quantum-classical system described by this equation…
The dynamics of a quantum system coupled to a classical environment and subject to constraints that drive it out of equilibrium is described. The evolution of the system is governed by the quantum-classical Liouville equation. Rather than…
Although the quantum classical Liouville equation (QCLE) arises by cutting off the exact equation of motion for a coupled nuclear-electronic system at order 1 (1 = $\hbar^0$ ), we show that the QCLE does include Berry's phase effects and…
Mixed quantum-classical dynamics is a set of methods often used to understand systems too complex to treat fully quantum mechanically. Many techniques exist for full quantum mechanical evolution on quantum computers, but mixed…
We present a super-polynomial improvement in the precision scaling of quantum simulations for coupled classical-quantum systems in this paper. Such systems are found, for example, in molecular dynamics simulations within the…
Often quantum systems are not isolated and interactions with their environments must be taken into account. In such open quantum systems these environmental interactions can lead to decoherence and dissipation, which have a marked influence…
The mixed quantum-classical Liouville equation (QCLE) provides an approximate perturbative framework for describing the dynamics of systems with coupled quantum and classical degrees of freedom of disparate thermal wavelengths. The…
A large class of classical dynamical systems with an external rapidly oscillating driving action is considered and the effective Hamiltonian-like equations for the mean motion are obtained. The respective Liouville equation for the…
The evolution of a mixed quantum-classical system is expressed in the mapping formalism where discrete quantum states are mapped onto oscillator states, resulting in a phase space description of the quantum degrees of freedom. By defining…
In this paper a formalism for studying the dynamics of quantum systems coupled to classical spin environments is reviewed. The theory is based on generalized antisymmetric brackets and naturally predicts open-path off-diagonal geometric…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
The quantum-classical Liouville equation provides a description of the dynamics of a quantum subsystem coupled to a classical environment. Representing this equation in the mapping basis leads to a continuous description of discrete quantum…
In this paper we present a new quantum-trajectory based treatment of quantum dynamics suitable for dissipative systems. Starting from a de Broglie/Bohm-like representation of the quantum density matrix, we derive and define quantum…
We deal with the reversible dynamics of coupled quantum and classical systems. Based on a recent proposal by the authors, we exploit the theory of hybrid quantum-classical wavefunctions to devise a closure model for the coupled dynamics in…
A general program to show quantum-classical correspondence for bound conservative integrable and chaotic systems is described. The method is applied to integrable systems and the nature of the approach to the classical limit, the…
The quantum-classical Liouville equation offers a rigorous approach to nonadiabatic quantum dynamics based on surface hopping type trajectories. However, in practice the applicability of this approach has been limited to short times owing…