Related papers: Koopmon trajectories in nonadiabatic quantum-class…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
An accurate description of nonadiabatic dynamics of molecular species on metallic surfaces poses a serious computational challenge associated with a multitude of closely-spaced electronic states. We propose a mixed quantum-classical scheme…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…
A common approach to minimizing the cost of quantum computations is by transforming a quantum system into a basis that can be optimally truncated. Here, we derive classical equations of motion subjected to similar unitary transformations,…
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…
In quantum mechanics, systems can be described in phase space in terms of the Wigner function and the star-product operation. Quantum characteristics, which appear in the Heisenberg picture as the Weyl's symbols of operators of canonical…
Simulating complex gas flows from turbulent to rarefied regimes is a long-standing challenge, since turbulence and rarefied flow represent contrasting extremes of computational aerodynamics. We propose a multiscale method to bridge this…
Bohmian mechanics provides an explanation of quantum phenomena in terms of point particles guided by wave functions. This review focuses on the formalism of non-relativistic Bohmian mechanics, rather than its interpretation. Although the…
Nonadiabatic dynamical processes are one of the most important quantum mechanical phenomena in chemical, materials, biological, and environmental molecular systems, where the coupling between different electronic states is either inherent…
Based on the Koopman-van Hove (KvH) formulation of classical mechanics introduced in Part I, we formulate a Hamiltonian model for hybrid quantum-classical systems. This is obtained by writing the KvH wave equation for two classical…
Both classical and wave-mechanical monochromatic waves may be treated in terms of exact ray-trajectories (encoded in the structure itself of Helmholtz-like equations) whose mutual coupling is the one and only cause of any diffraction and…
The choice of the electronic representation in on-the-fly quantum dynamics is crucial. The adiabatic representation is appealing since adiabatic states are readily available from quantum chemistry packages. The nuclear wavepackets are then…
This paper develops a methodology for adaptive data-driven Model Predictive Control (MPC) using Koopman operators. While MPC is ubiquitous in various fields of engineering, the controller performance can deteriorate if the modeling error…
We solve the Lindblad equation describing the Brownian motion of a Coulombic heavy quark-antiquark pair in a strongly coupled quark-gluon plasma using the highly efficient Monte Carlo wave-function method. The Lindblad equation has been…
We describe a quantum trajectories technique for the unraveling of the quantum adiabatic master equation in Lindblad form. By evolving a complex state vector of dimension $N$ instead of a complex density matrix of dimension $N^2$,…
This article deals with non-adiabatic processes (i.e. processes excluded by the adiabatic theorem) from the geometrical (group-theoretical) point of view. An approximated formula for the probabilities of the non-adiabatic transitions is…
We obtain a complete solution for the mean-field dynamics of the BCS paired state with a large, but finite number of Cooper pairs in the non-adiabatic regime. We show that the problem reduces to a classical integrable Hamiltonian system and…
Adiabatic quantum computing~(AQC) is based on the adiabatic principle, where a quantum system remains in an instantaneous eigenstate of the driving Hamiltonian. The final state of the Hamiltonian encodes solution to the problem of interest.…
High-energy physics simulations traditionally rely on classical Monte Carlo methods to model complex particle interactions, often incurring significant computational costs. In this paper, we introduce a novel quantum-enhanced simulation…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…