Related papers: WavePacket: A Matlab package for numerical quantum…
The Hamiltonian dynamics of chains of nonlinearly coupled particles is numerically investigated in two and three dimensions. Simple, off-lattice homopolymer models are used to represent the interparticle potentials. Time averages of…
We report the quantum computing of reacting flows by simulating the Hamiltonian dynamics. The scalar transport equation for reacting flows is transformed into a Hamiltonian system, mapping the dissipative and non-Hermitian problem in…
A particle-in-a-box model of continuous space quantum annealing is proposed and studied numerically by solving the Schr\"odinger wave equation directly. Three types of energy landscapes with multiple local minima are considered, namely a…
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been…
Adiabatic transport provides a powerful way to manipulate quantum states. By preparing a system in a readily initialised state and then slowly changing its Hamiltonian, one may achieve quantum states that would otherwise be inaccessible.…
The study of quantum mechanics in non-inertial reference frames, particularly in the context of open systems, introduces several intriguing phenomena and challenges. This paper presents a comprehensive framework for analyzing the quantum…
The main objective of quantum simulation is an in-depth understanding of many-body physics. It is important for fundamental issues (quantum phase transitions, transport, . . . ) and for the development of innovative materials. Analytic…
The dynamics of a discrete-time quantum walk (DTQW) can be realized within a purely classical interacting particle system composed of some boxes and a large but finite number of balls, and can, in principle, be implemented in a tabletop…
We introduce a geometrical framework to construct a large class of time-dependent quantum systems, in which the position of a classical particle moving autonomously on a smooth connected manifold is used to steer a quantum Hamiltonian over…
Contemporary materials science research is heavily conducted in silico, involving massive simulations of the atomic-scale evolution of materials. Cataloging basic patterns in the atomic displacements is key to understanding and predicting…
This work identifies geometric effects on dynamics due to nonadiabatic couplings in Born Oppenheimer systems and provides a systematic method for deriving corrections to mixed quantum-classical methods. Specifically, an exact path integral…
Quantum computing is a promising approach of computation that is based on equations from Quantum Mechanics. A simulator for quantum algorithms must be capable of performing heavy mathematical matrix transforms. The design of the simulator…
Open quantum systems host a wide range of intriguing phenomena, yet their simulation on well-controlled quantum devices is challenging, owing to the exponential growth of the Hilbert space and the inherently non-unitary nature of the…
We propose a method which combines the quantum-classical mapping approach to surface hopping (MASH) with the dissipative quantum dynamics of the Lindblad master equation. Like conventional surface-hopping methods, our approach is based on…
With the increasing crossover between quantum information and machine learning, quantum simulation of neural networks has drawn unprecedentedly strong attention, especially for the simulation of associative memory in Hopfield neural…
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…
We consider non-adiabatic transitions in multiple dimensions, which occur when the Born-Oppenheimer approximation breaks down. We present a general, multi-dimensional algorithm which can be used to accurately and efficiently compute the…
Classical simulation of quantum systems plays an important role in the study of many-body phenomena and in the benchmarking and verification of quantum technologies. Exact simulation is often limited to small systems because the dimension…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…