Related papers: Non-adiabatic quantum dynamics with fermionic subs…

Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…

Simulating quantum dynamics is one of the most important applications of quantum computers. Traditional approaches for quantum simulation involve preparing the full evolved state of the system and then measuring some physical quantity.…

Many-body physics is one very well suited field for testing quantum algorithms and for finding working heuristics on present quantum computers. We have investigated the non-equilibrium dynamics of one- and two-electron systems, which are…

An approach to the quantum-classical mechanics of phase space dependent operators, which has been proposed recently, is remodeled as a formalism for wave fields. Such wave fields obey a system of coupled non-linear equations that can be…

This work is concerned with the excited state quantum phase transitions (ESQPTs) defined in Ann.Phys. 323, 1106 (2008). In many-body models that exhibit such transitions, the ground state quantum phase transition (QPT) occurs in parallel…

The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs) are desired, e.g., to predict the…

We present a computational framework to identify Hamiltonians of interacting quantum many-body systems that host non-ergodic excited states. We combine quantum Monte Carlo simulations with the recently proposed eigenstate-to-Hamiltonian…

Quantum simulation can help us study poorly understood topics such as high-temperature superconductivity and drug design. However, existing quantum simulation algorithms for current quantum computers often have drawbacks that impede their…

The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…

Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…

A comprehensive comparison of quantum evolution between the quantum and classical mechanically motion of nuclei in a finite-dimensional quantum chemistry model is presented. A modified version of Tavis-Cummings-Hubbard model with two…

We present a self-contained theoretical and computational framework for dynamics following photoexcitation in quantum dots near planar interfaces. A microscopic Hamiltonian parameterized by first principles calculations is merged with a…

Simulating charge and energy transfer in extended molecular networks requires an effective model to include the environment because it significantly affects the quantum dynamics. A prototypical effect known as Environment-Assisted Quantum…

Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…

We present a method to study rare nonadiabatic dynamics in open quantum systems using transition path sampling and quantum jump trajectories. As with applications of transition path sampling to classical dynamics, the method does not rely…

We explore the potential for hybrid development of quantum hardware where currently available quantum computers simulate open Cavity Quantum Electrodynamical (CQED) systems for applications in optical quantum communication, simulation and…

A precise understanding of the influence of a quantum system's environment on its dynamics, which is at the heart of the theory of open quantum systems, is crucial for further progress in the development of controllable large-scale quantum…

We describe and demonstrate a method for the computation of quantum dynamics on small, noisy universal quantum computers. This method relies on the idea of `restarting' the dynamics; at least one approximate time step is taken on the…

Electronic excited states are central to a vast array of physical and chemical phenomena, yet accurate and efficient methods for preparing them on quantum devices remain challenging and comparatively underexplored. We introduce a general…

Topological quantum computing promises error-resistant quantum computation without active error correction. However, there is a worry that during the process of executing quantum gates by braiding anyons around each other, extra anyonic…