Related papers: Nonadiabatic semiclassical dynamics in the mixed q…
We present a new partially linearized mapping-based approach for approximating real-time quantum correlation functions in condensed-phase nonadiabatic systems, called spin-PLDM. Within a classical trajectory picture, partially linearized…
We study a number of filtering schemes for the reduction of the statistical error in non-adiabatic calculations by means of the quantum-classical Liouville equation. In particular, we focus on a scheme based on setting a threshold value on…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
Monitored quantum system have sparked great interest in recent years due to the possibility of observing measurement-induced phase transitions (MIPTs) in the full-counting statistics of the quantum trajectories associated with different…
We propose digitized counterdiabatic quantum sampling (DCQS), a hybrid quantum-classical algorithm for efficient sampling from energy-based models, such as low-temperature Boltzmann distributions. The method utilizes counterdiabatic…
We investigate a stochastic approach to non-equilibrium quantum spin systems based on recent insights linking quantum and classical dynamics. Exploiting a sequence of exact transformations, quantum expectation values can be recast as…
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…
We model a collection of $N$ two-level systems (TLSs) coupled to a multimode cavity via Meyer-Miller-Stock-Thoss (MMST) dynamics, sampling both electronic and photonic zero-point energies (ZPEs) and propagating independent trajectories in…
This is Part II of a study on mixed-integer programming (MIP) relaxation techniques for the solution of non-convex mixed-integer quadratically constrained quadratic programs (MIQCQPs). We set the focus on MIP relaxation methods for…
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 new quantum molecular dynamics (MD) method where the electronic structure and atomic forces are solved by a real-space dynamical mean-field theory (DMFT). Contrary to most quantum MD methods that are based on effective…
Hybrid quantum and classical learning aims to couple quantum feature maps with the robustness of classical neural networks, yet most architectures treat the quantum circuit as an isolated feature extractor and merge its measurements with…
We propose a hybrid quantum-classical algorithm for solving QUBO problems using an Imaginary Time Evolution-Mimicking Circuit (ITEMC). The circuit parameters are optimized to closely mimic imaginary time evolution, using only single- and…
Quantum algorithms offer the potential for significant computational advantages; however, in many cases, it remains unclear how these advantages can be practically realized. Causal Set Theory is a discrete, Lorentz-invariant approach to…
A mixed semiclassical initial value representation expression for spectroscopic calculations is derived. The formulation takes advantage of the time-averaging filtering and the hierarchical properties of different trajectory based…
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…
Egorov's theorem on the classical propagation of quantum observables is related to prominent quasi-classical descriptions of quantum molecuar dynamics as the linearized semiclassical initial value representation (LSC-IVR), the Wigner phase…
Quantum computing offers an alternative paradigm for addressing combinatorial optimization problems compared to classical computing. Despite recent hardware improvements, the execution of empirical quantum optimization experiments at scales…
Nonadiabatic ab initio molecular dynamics (MD) including spin-orbit coupling (SOC) and laser fields is investigated as a general tool for studies of excited-state processes. Up to now, SOCs are not included in standard ab initio MD…
In adiabatic quantum computing the aim is to track an eigenstate as the Hamiltonian changes. In the usual setup this is achieved using the natural time-dependent Hamiltonian evolution of the system and the main technical tool is the…