Related papers: Non-adiabatic Quantum Wavepacket Dynamics Simulati…
We investigate the quantum computing of the vibrational dynamics of CO$_2$ and H$_2$O by constructing the vibrational Hamiltonian in qubit and qudit form by two types of qubit encodings (binary and direct) and a qudit encoding. We simulate…
Neutral-atom quantum simulators offer a promising approach to the exploration of strongly interacting many-body systems, with applications spanning condensed matter, statistical mechanics, and high-energy physics. Through a combination of…
A family of Variational Quantum Eigensolver (VQE) methods is designed to maximize the resource of existing noisy intermediate-scale quantum (NISQ) devices. However, VQE approaches encounter various difficulties in simulating molecules of…
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…
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…
Adaptive Variational Quantum Dynamics (AVQD) algorithms offer a promising approach to providing quantum-enabled solutions for systems treated within the purview of open quantum dynamical evolution. In this study, we employ the unrestricted…
Due to the exponential growth of the state space of coupled quantum systems it is not possible, in general, to numerically store the state of a very large number of quantum systems within a classical computer. We demonstrate a method for…
Adiabatic quantum computing enables the preparation of many-body ground states. This is key for applications in chemistry, materials science, and beyond. Realisation poses major experimental challenges: Direct analog implementation requires…
The real- and imaginary-time evolution of quantum states are powerful tools in physics, chemistry, and beyond, to investigate quantum dynamics, prepare ground states or calculate thermodynamic observables. On near-term devices, variational…
We introduce Transformer-based Neural Quantum Digital Twins (Tx-NQDTs) to simulate full adiabatic dynamics of many-body quantum systems, including ground and low-lying excited states, at low computational cost. Tx-NQDTs employ a…
We adapt a recent advance in resource-frugal quantum signal processing - the Quantum Eigenvalue Transform with Unitary matrices (QET-U) - to explore non-unitary imaginary time evolution on early fault-tolerant quantum computers using…
Finding the global minimum in a rugged potential landscape is a computationally hard task, often equivalent to relevant optimization problems. Simulated annealing is a computational technique which explores the configuration space by…
The high-speed implementation and robustness against of non-adiabatic holonomic quantum computation provide a new idea for overcoming the difficulty of quantum system interacting with the environment easily decoherence, which realizing…
Mixed quantum-classical mechanics descriptions are critical to modeling coupled electron-nuclear dynamics, i.e. non-adiabatic molecular dynamics, relevant to photochemical and photophysical processes. We argue that, for polyatomic…
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…
We present a program package for the simulation of ultrafast vibration-induced autoionization dynamics in molecular anions in the manifold of the adiabatic anionic states and the discretized ionization continuum. This program, called…
Background: Solving nuclear many-body problems with an ab initio approach is widely recognized as a computationally challenging problem. Quantum computers offer a promising path to address this challenge. There are urgent needs to develop…
To understand the recently observed mysterious non-adiabatic energy transfer for hyperthermal H atom scattering from a semiconductor surface, Ge(111)c(2*8), we present a mixed quantum-classical non-adiabatic molecular dynamics model based…
Analog models of quantum information processing, such as adiabatic quantum computation and analog quantum simulation, require the ability to subject a system to precisely specified Hamiltonians. Unfortunately, the hardware used to implement…
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…