相关论文: Mixed quantum-classical dynamics on the exact time…
We prove six theorems concerning exponentially accurate semiclassical quantum mechanics. Two of these theorems are known results, but have new proofs. Under appropriate hypotheses, they conclude that the exact and approximate dynamics of an…
The violation of detailed balance poses a serious problem for the majority of current quasiclassical methods for simulating nonadiabatic dynamics. In order to analyze the severity of the problem, we predict the long-time limits of the…
Geometric phases play a crucial role in diverse fields. In chemistry they appear when a reaction path encircles an intersection between adiabatic potential energy surfaces and the molecular wavefunction experiences quantum-mechanical…
We demonstrate that ultrashort pulses carry the possibility for a new regime of light-matter interaction with nonadiabatic electron processes sensitive to the envelope-derivative of the light pulse. A standard single pulse with its two…
In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…
We present the basic concepts and recent developments in the time-dependent density functional theory (TDDFT) for describing nuclear dynamics at low energy. The symmetry breaking is inherent in nuclear energy density functionals (EDFs),…
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…
It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…
Adiabatic approximations break down classically when a constant-energy contour splits into separate contours, forcing the system to choose which daughter contour to follow; the choices often represent qualitatively different behavior, so…
Energy loss in collisions of charged projectiles with many-electron systems can be dealt with in time-dependent density functional theory by invoking Ehrenfest's theorem for the time evolution of expectation values of observables. We derive…
In this thesis, it is presented a set of results in adiabatic dynamics (closed and open system) and transitionless quantum driving that promote some advances in our understanding on quantum control and Hamiltonian inverse engineering. In…
We consider a classical overdamped Brownian particle moving in a symmetric periodic potential. We show that a net particle flow can be produced by adiabatically changing two external periodic potentials with a spatial and a temporal phase…
Diffusion is a central phenomenon in almost all fields of natural science revealing microscopic processes from the observation of macroscopic dynamics. Here, we consider the paradigmatic system of a single atom diffusing in a periodic…
With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced-density matrix (one-matrix). The eigenvalues of the one-matrix, which represent the…
The exact exchange potential in time-dependent density-functional theory is defined as an orbital functional through the time-dependent optimized effective potential (TDOEP) method. We numerically solve the TDOEP integral equation for the…
We investigate the exact wavefunction as a single product of electronic and nuclear wavefunction for a model conical intersection system. Exact factorized spiky potentials and nodeless nuclear wavefunctions are found. The exact factorized…
We present a reformulation of quantum adiabatic theory in terms of an emergent electromagnetic framework, emphasizing the physical consequences of geometric structures in parameter space. Contrary to conventional approaches, we demonstrate…
In a quantum system with a smoothly and slowly varying Hamiltonian, which approaches a constant operator at times $t\to \pm \infty$, the transition probabilities between adiabatic states are exponentially small. They are characterized by an…
Experimental observations of multi-quantum relaxation of highly vibrationally excited NO scattering from Au(111) are a benchmark for the breakdown of Born-Oppenheimer approximation in molecule-surface systems. This remarkable vibrational…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…