Related papers: Quantum algorithm for simulating non-adiabatic dyn…
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…
A generalized formalism of the so-called non-adiabatic quantum molecular dynamics is presented, which applies for atomic many-body systems in external laser fields. The theory treats the nuclear dynamics and electronic transitions…
Quantum algorithms have the potential to revolutionize our understanding of open quantum systems in chemistry. In this work, we demonstrate that a repeated interaction model, which could serve as the foundation for a digital quantum…
We study the problem of simulating the time evolution of a lattice Hamiltonian, where the qubits are laid out on a lattice and the Hamiltonian only includes geometrically local interactions (i.e., a qubit may only interact with qubits in…
Quantum computing offers promising new avenues for tackling the long-standing challenge of simulating the quantum dynamics of complex chemical systems, particularly open quantum systems coupled to external baths. However, simulating such…
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.…
Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…
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…
From weather to neural networks, modeling is not only useful for understanding various phenomena, but also has a wide range of potential applications. Although nonlinear differential equations are extremely useful tools in modeling, their…
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…
The challenge in building high-fidelity quantum gates lies in overcoming control errors and decoherence effects caused by the coupling between the quantum system and the external environment. Nonadiabatic holonomic quantum computation uses…
We present an efficient quantum algorithm for some independent set problems in graph theory, based on non-abelian adiabatic mixing. We illustrate the performance of our algorithm with analysis and numerical calculations for two different…
Nonadiabatic geometric quantum computation is dedicated to the realization of high-fidelity and robust quantum gates, which are necessary for fault-tolerant quantum computation. However, it is limited by cyclic and mutative evolution path,…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
Simulating chemical dynamics is computationally challenging, especially for nonadiabatic dynamics, where numerically exact classical simulations scale exponentially with system size, becoming intractable for even small molecules. On quantum…
Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first principles electronic structure techniques, such simulations can be carried out in a practical manner using…
Recently, there has been growing interest in simulating time-dependent Hamiltonians using quantum algorithms, driven by diverse applications, such as quantum adiabatic computing. While techniques for simulating time-independent Hamiltonian…
We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC…
The simulation of non-Markovian quantum dynamics plays an important role in the understanding of charge and exciton dynamics in the condensed phase environment, and yet it remains computationally expensive on classical computers. We have…
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…