相关论文: Non-adiabatic quantum molecular dynamics: Generali…
We outline an approach that streamlines considerably the construction and analysis of well-behaved nonlinear quantum dynamics, with completely positive extensions to entangled systems. A few notes are added on the issue of quantum…
A proposal of how to complete non-relativistic quantum mechanics to a physically meaningful, mathematically precise and logically coherent theory is reviewed. Our proposal leads to a general, non-linear stochastic law for the time-evolution…
In this paper, we propose a new approach to the relativistic quantum mechanics for many-body, which is a self-consistent system constructed by juxtaposed but mutually coupled nonlinear Dirac's equations. The classical approximation of this…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
Every physical regime is some sort of approximation of reality. One lesser-known realm that is the semiquantal regime, which may be used to describe systems with both classical and quantum subcomponents. In the present review, we discuss…
We construct a measure for the adiabatic contribution to quantum transitions in an arbitrary basis, tackling the generic complex case where dynamics is only partially adiabatic, simultaneously populates several eigenstates and transitions…
Nonequilibrium states of closed quantum many-body systems defy a thermodynamic description. As a consequence, constraints such as the principle of equal a priori probabilities in the microcanonical ensemble can be relaxed, which can lead to…
Using a group theoretical approach we derive an equation of motion for a mixed quantum-classical system. The quantum-classical bracket entering the equation preserves the Lie algebra structure of quantum and classical mechanics: The bracket…
An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results…
We discuss functional-integral approaches to far-from-equilibrium quantum many-body dynamics. Specific techniques considered include the two-particle-irreducible effective action and the real-time flow-equation approach. Different…
Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization prior to the force evaluations. The equations of motion are…
The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…
In this article we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean…
The goal of the present account is to review our efforts to obtain and apply a ``collective'' Hamiltonian for a few, approximately decoupled, adiabatic degrees of freedom, starting from a Hamiltonian system with more or many more degrees of…
At present there are two vastly different ab initio approaches to the description of the the many-body dynamics: the Density Functional Theory (DFT) and the functional integral (path integral) approaches. On one hand, if implemented…
During recent years the interest to dynamics of quantum systems has grown considerably. Quantum many body systems out of equilibrium often manifest behavior, different from the one predicted by standard statistical mechanics and…
The quantum adiabatic theorem is fundamental to time dependent quantum systems, but being able to characterize quantitatively an adiabatic evolution in many-body systems can be a challenge. This work demonstrates that the use of appropriate…
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…
The principle of energy conservation leads to a generalized choice of transition probability in a piecewise adiabatic representation of quantum(-classical) dynamics. Significant improvement (almost an order of magnitude, depending on the…
This is a review paper concerned with the global consistency of the quantum dynamics of non-commutative systems. Our point of departure is the theory of constrained systems, since it provides a unified description of the classical and…