Related papers: Multi-set variational quantum dynamics algorithm f…
We apply a recently developed quasi-diabatic (QD) scheme to the symmetric quasi-classical (SQC) approach for accurate quantum dynamics propagation. By using the adiabatic states as the quasi-diabatic states during a short-time quantum…
Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required.…
We review techniques for simulating fully quantum nonadiabatic dynamics using the frozen-width moving Gaussian basis functions to represent the nuclear wavefunction. A choice of these basis functions is primarily motivated by the idea of…
Variational quantum algorithms (VQAs) incorporate hybrid quantum-classical computation aimed at harnessing the power of noisy intermediate-scale quantum (NISQ) computers to solve challenging computational problems. In this thesis, three…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
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;…
Quantum simulation has begun to penetrate the field of quantum chemistry in hopes of efficiently calculating ground state energies and approximating real-time evolution. With modern research highlighting nonadiabatic dynamics, tunably…
We introduce a novel hybrid algorithm to simulate the real-time evolution of quantum systems using parameterized quantum circuits. The method, named "projected - Variational Quantum Dynamics" (p-VQD) realizes an iterative, global projection…
This paper provides the first ab-initio on-the-fly example of using the Quasi-Diabatic (QD) scheme for non-adiabatic simulations with diabatic dynamics approaches. The QD scheme provides a seamless interface between diabatic quantum…
Quantum algorithms are prominent in the pursuit of achieving quantum advantage in various computational tasks. However, addressing challenges, such as limited qubit coherence and high error rate in near-term devices, requires extensive…
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…
Many-particle quantum systems often give rise to exotic behaviors in their nonequilibrium dynamics that are rather challenging to reveal with analytical methods or with classical computation. Here, we consider the case of a system of many…
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…
We introduce a variational hybrid classical-quantum algorithm to simulate the Lindblad master equation and its adjoint for time-evolving Markovian open quantum systems and quantum observables. Our method is based on a direct representation…
The recent advancement of quantum computer hardware offers the potential to simulate quantum many-body systems beyond the capability of its classical counterparts. However, most current works focus on simulating the ground-state properties…
Effective low-energy theories represent powerful theoretical tools to reduce the complexity in modeling interacting quantum many-particle systems. However, common theoretical methods rely on perturbation theory, which limits their…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
Qubit-based variational quantum algorithms have undergone rapid development in recent years but still face several challenges. In this context, we propose a symmetry-enhanced digitized counterdiabatic quantum algorithm utilizing qudits…