Related papers: Quantum dynamics using path integral coarse-graini…
Quantum geometrical molecular dynamics provides a quantum geometric picture for understanding reactive dynamics, especially excited-state conical intersection dynamics, and also a numerically exact method for strongly correlated…
We investigate fundamental connections between thermodynamics and quantum information theory. First, we show that the operational framework of thermal operations is nonequivalent to the framework of Gibbs-preserving maps, and we comment on…
Vibronic interactions between nuclear motion and electronic states are critical for the accurate modeling of photochemistry. However, accurate simulations of fully quantum non-adiabatic dynamics are often prohibitively expensive for…
We present a quantum algorithm for calculating the vibronic spectrum of a molecule, a useful but classically hard problem in chemistry. We show several advantages over previous quantum approaches: vibrational anharmonicity is naturally…
To acquire the ability to numerically study the rheology of particulate two-phase flows that lack scale separation, we present a general method to average or coarse-grain the equations of motion of a mixture of a continuous fluid of…
To take into account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by R. P. Feynman. However, the huge computation time required for…
Imaginary time evolution is a powerful tool for studying quantum systems. While it is possible to simulate with a classical computer, the time and memory requirements generally scale exponentially with the system size. Conversely, quantum…
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…
The use of explicit particle-in-cell (PIC) method for relativistic plasma simulations is restricted by numerical heating and instabilities that may significantly constrain the choice of time and space steps. To partially eliminate these…
We consider generalized quantum Ising models, including those which could describe disordered materials or quantum annealers, and we prove that for all temperatures above a system-size independent threshold the path integral Monte Carlo…
Quantum phase estimation (QPE) is an underlying technology for extracting the excitation spectra of many-electron systems, yet its practical use on current hardware is hindered by low grid resolution and environmental noises. Here we…
Molecules are the most demanding quantum systems to be simulated by quantum computers because of their complexity and the emergent role of quantum nature. The recent theoretical proposal of Huh et al. (Nature Photon., 9, 615 (2015)) showed…
Stochastic perturbation of two-level atoms strongly driven by a coherent light field is analyzed by the quantum trajectory method. A new method is developed for calculating the resonance fluorescence spectra from numerical simulations. It…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
Quantum computers are expected to give major speed-ups for the simulation of quantum systems. In this work, we present quantum gates that simulate the colour part of the interactions of quarks and gluons in perturbative quantum…
Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly-bound (covalently bonded) systems using full molecular orbital basis representations. The application of quantum computers to the weakly-bound…
The coarse-graining approach to deriving the quantum Markovian master equation is revisited, with close attention given to the underlying approximations. It is further argued that the time interval over which the coarse-graining is…
The recently introduced multisite tensor network path integral (MS-TNPI) method [Bose and Walters, J. Chem. Phys., 2022, 156, 24101.] for simulation of quantum dynamics of extended systems has been shown to be effective in studying…
We present a new formulation for the mean-field propagation part of the relativistic quantum molecular dynamics, simulating an $N$-body system of interacting Gaussian wave packets via Lorentz scalar and vector potentials. Covariant…
We present a numerical scheme for simulating the 2D quantum dynamics of a two-level particle gas with internal degrees of freedom such as spin, pseudo-spin, or a two-band electronic structure. We adopt the Wigner formulation of quantum…