Related papers: Real time quantum dynamics preaveraged over imagin…
We provide a new paradigm for quantum simulation that is based on path integration that allows quantum speedups to be observed for problems that are more naturally expressed using the path integral formalism rather than the conventional…
The quantum nature of nuclei plays an important role in the accurate modelling of light atoms such as hydrogen, but it is often neglected in simulations due to the high computational overhead involved. It has recently been shown that…
The shift in chemical equilibria due to isotope substitution is often exploited to gain insight into a wide variety of chemical and physical processes. It is a purely quantum mechanical effect, which can be computed exactly using…
The path integral formulation of quantum mechanics, i.e., the idea that the evolution of a quantum system is determined as a sum over all the possible trajectories that would take the system from the initial to its final state of its…
The determination of real-time dynamics of strongly coupled quantum fields is a central goal of modern nuclear and particle physics, which requires insight into quantum field theory beyond the weak-coupling approximation. While lattice QCD…
Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over…
Quantum computers have been widely speculated to offer significant advantages in obtaining the ground state of difficult Hamiltonian in chemistry and physics. In this work, we first propose a Lyapunov control-inspired strategy to accelerate…
We introduce a constructive method for mapping non-unitary dynamics to a weighted set of unitary operations. We utilize this construction to derive a new correspondence between real and imaginary time, which we term Imaginary Time Quantum…
Motivated by dynamical experiments on cold atomic gases, we develop a quantum kinetic approach to weakly perturbed integrable models out of equilibrium. Using the exact matrix elements of the underlying integrable model we establish an…
We introduce a new method to accurately and efficiently estimate the effective dynamics of collective variables in molecular simulations. Such reduced dynamics play an essential role in the study of a broad class of processes, ranging from…
This work presents a systematic methodology for describing the transient dynamics of coarse-grained molecular systems inferred from all-atom simulated data. We suggest Langevin-type dynamics where the coarse-grained interaction potential…
Quantum trajectory calculations for electrons are a useful tool in the field of molecular dynamics, e.g. to understand processes in ultrafast spectroscopy. They have, however, two limitation: On the one hand, such calculations are typically…
Circuit Quantum Electrodynamics (cQED), the study of the interaction between superconducting circuits behaving as artificial atoms and 1-dimensional transmission-line resonators, has shown much promise for quantum information processing…
Quantum simulation is a prominent application of quantum computers. While there is extensive previous work on simulating finite-dimensional systems, less is known about quantum algorithms for real-space dynamics. We conduct a systematic…
We follow up the work, where in light of the Picard-Lefschetz thimble approach, we split up the real-time path integral into two parts: the initial density matrix part which can be represented via an ensemble of initial conditions, and the…
We present an analysis of the Feynman path centroid density that provides new insight into the correspondence between the path integral and the Schr\"odinger formulations of statistical mechanics. The path centroid density is a central…
We numericaly demonstrate that, in double well models, the autocorrelation time of open path integral Monte Carlo simulations can be much smaller compared to standard ones using ring polymers. We also provide an intuitive explanation based…
We consider a quantum mechanical system represented in phase space (referred to hereafter as "Wigner space"), coupled to a harmonic oscillator bath. We derive quantum hierarchal Fokker-Planck (QHFP) equations not only in real time, but also…
Vibrational spectra of condensed and gas-phase systems containing light nuclei are influenced by their quantum-mechanical behaviour. The quantum dynamics of light nuclei can be approximated by the imaginary time path integral (PI)…
We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is…