Related papers: Accurate Non-adiabatic Quantum Dynamics from Pseud…
We discuss nuclear dynamics at molecule-metal interfaces including non-equilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we…
Choosing an appropriate representation of the molecular Hamiltonian is one of the challenges faced by simulations of the nonadiabatic quantum dynamics around a conical intersection. The adiabatic, exact quasidiabatic, and strictly diabatic…
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…
In this paper, we introduce a novel bond-based peridynamic model that utilizes a Gaussian kernel function. Previous peridynamic models, when directly discretized, have exhibited a lack of asymptotically compatibility with their…
The application of Stochastic Differential Equations (SDEs) to the analysis of temporal data has attracted increasing attention, due to their ability to describe complex dynamics with physically interpretable equations. In this paper, we…
This paper considers approximate smoothing for discretely observed non-linear stochastic differential equations. The problem is tackled by developing methods for linearising stochastic differential equations with respect to an arbitrary…
We introduce the concept of numerical Gaussian processes, which we define as Gaussian processes with covariance functions resulting from temporal discretization of time-dependent partial differential equations. Numerical Gaussian processes,…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
We investigate the Markovian and non-Markovian dynamics of Gaussian quantum channels, exploiting a recently introduced necessary and sufficient criterion and the ensuing measure of non-Markovianity based on the violation of the divisibility…
We present a new approach to calculate real-time quantum dynamics in complex systems. The formalism is based on the partitioning of a system's environment into "core" and "reservoir" modes, with the former to be treated quantum mechanically…
Statistical mechanics of the discrete nonlinear Schr\"odinger equation is studied by means of analytical and numerical techniques. The lower bound of the Hamiltonian permits the construction of standard Gibbsian equilibrium measures for…
Trajectory optimization of a controlled dynamical system is an essential part of autonomy, however many trajectory optimization techniques are limited by the fidelity of the underlying parametric model. In the field of robotics, a lack of…
A direct comparison of quantum and classical dynamical systems can be accomplished through the use of distribution functions. This is useful for both fundamental investigations such as the nature of the quantum-classical transition as well…
Adiabatic control is a fundamental technique for manipulating quantum systems, guided by the quantum adiabatic theorem, which ensures suppressed nonadiabatic transitions under slow parameter variations. Quantum annealing, a heuristic…
The theoretical analysis of the Adiabatic Quantum Computation protocol presents several challenges resulting from the difficulty of simulating, with classical resources, the unitary dynamics of a large quantum device. We present here a…
We study the Landau-Zener Problem for a decaying two-level-system described by a non-hermitean Hamiltonian, depending analytically on time. Use of a super-adiabatic basis allows to calculate the non-adiabatic transition probability P in the…
Within the effective mass approximation an adiabatic description of spheroidal and dumbbell quantum dot models in the regime of strong dimensional quantization is presented using the expansion of the wave function in appropriate sets of…
Accurate and efficient simulation of nonadiabatic dynamics is highly desirable for understanding charge and energy transfer in complex systems. A key criterion for obtaining an accurate method is conservation of the Quantum Boltzmann…
The nonadiabatic geometric quantum computation may be achieved using coupled low-capacitance Josephson juctions. We show that the nonadiabtic effects as well as the adiabatic condition are very important for these systems. Moreover, we find…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…