Related papers: Non-adiabatic quantum dynamics with fermionic subs…
Accelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for quantum dynamics, designing an expressive and shallow-depth…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
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 model the dynamics of a closed quantum system brought out of mechanical equilibrium, undergoing a non-driven, spontaneous, thermodynamic transformation. In particular, we consider a quantum particle in a box with a moving and insulating…
Adiabatic quantum computation is based on the adiabatic evolution of quantum systems. We analyse a particular class of qauntum adiabatic evolutions where either the initial or final Hamiltonian is a one-dimensional projector Hamiltonian on…
The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The…
We discuss the basic theoretical framework for non-Hermitian quantum systems with particular emphasis on the diagonalizability of non-Hermitian Hamiltonians and their $GL(1,\mathbb{C})$ gauge freedom, which are relevant to the adiabatic…
The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with classical supercomputing centers in the context of the…
Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…
At present, several models for quantum computation have been proposed. Adiabatic quantum computation scheme particularly offers this possibility and is based on a slow enough time evolution of the system, where no transitions take place. In…
In this introductory review, we focus on applications of quantum computation to problems of interest in physics and chemistry. We describe quantum simulation algorithms that have been developed for electronic-structure problems,…
We present a means of studying rare reactive pathways in open quantum systems using Transition Path Theory and ensembles of quantum jump trajectories. This approach allows for elucidation of reactive paths for dissipative, nonadiabatic…
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…
Estimating transition rates in open quantum systems is hampered by computing-resource demands that grow rapidly with system size. We present a quantum-simulation framework that enables efficient estimation by recasting the transition rate,…
The use of quantum computing to solve a problem in quantum mechanics is illustrated, step by step, by calculating energies and transition amplitudes in a nonrelativistic quark model. The quantum computations feature the use of variational…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
The pseudomode framework provides an exact description of the dynamics of an open quantum system coupled to a non-Markovian environment. Using this framework, the influence of the environment on the system is studied in an equivalent model,…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
We propose and analyze a sample-efficient protocol to estimate the fidelity between an experimentally prepared state and an ideal target state, applicable to a wide class of analog quantum simulators without advanced sophisticated…
To overcome the fast oscillatory behavior of correlation functions for extracting scattering phase shift in real-time quantum simulations encountered in Ref.\cite{Guo:2026qkx}, we propose and test two solutions in the present work. One is…