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Recent progress in the development of quantum technologies has enabled the direct investigation of dynamics of increasingly complex quantum many-body systems. This motivates the study of the complexity of classical algorithms for this…
We use first-principle Quantum Monte-Carlo (QMC) simulations and numerical exact diagonalization to analyze the low-frequency charge carrier mobility within a simple tight-binding model of molecular organic semiconductors on a…
The relaxation dynamics of correlated electron transport (ET) along molecular chains is studied based on a substantially improved numerically exact path integral Monte Carlo (PIMC) approach. As archetypical model we consider a Hubbard chain…
The description of dispersion forces within the framework of macroscopic quantum electrodynamics in linear, dispersing, and absorbing media combines the benefits of approaches based on normal-mode techniques of standard quantum…
We study spin diffusion and spin waves in paramagnetic quantum crystals (solid He-3, for example) by direct simulation of a square lattice of atoms interacting via a nearest-neighbor Heisenberg exchange Hamiltonian. Recently, Cowan and…
Diagrammatic expansions are a central tool for treating correlated electron systems. At thermal equilibrium, they are most naturally defined within the Matsubara formalism. However, extracting any dynamic response function from a Matsubara…
We present and analyse a micro-macro acceleration method for the Monte Carlo simulation of stochastic differential equations with separation between the (fast) time-scale of individual trajectories and the (slow) time-scale of the…
Hamiltonian Monte Carlo has emerged as a standard tool for posterior computation. In this article, we present an extension that can efficiently explore target distributions with discontinuous densities. Our extension in particular enables…
A simple Monte Carlo procedure is described for simulating the multiple scattering and absorption of electrons with the incident energy in the range 1-50 keV moving through a slab of uniformly distributed material of given atomic number,…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
We investigate the inclusion of variable spins in electronic structure quantum Monte Carlo, with a focus on diffusion Monte Carlo with Hamiltonians that include spin-orbit interactions. Following our previous introduction of fixed-phase…
We present an efficient quantum algorithm for simulating the dynamics of Markovian open quantum systems. The performance of our algorithm is similar to the previous state-of-the-art quantum algorithm, i.e., it scales linearly in evolution…
A connection is established between discrete stochastic model describing microscopic motion of fluctuating cells, and macroscopic equations describing dynamics of cellular density. Cells move towards chemical gradient (process called…
Since precisely controlling dissipation in realistic environments is challenging, digital simulation of the Lindblad master equation (LME) is of great significance for understanding nonequilibrium dynamics in open quantum systems. However,…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
We describe parallel Markov chain Monte Carlo methods that propagate a collective ensemble of paths, with local covariance information calculated from neighboring replicas. The use of collective dynamics eliminates multiplicative noise and…
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary state properties. QMC is among the most accurate and…
We use a general diagrammatic formalism based on a local conductivity approach to compute electronic transport in continuous media with long-range disorder, in the absence of quantum interference effects. The method allows us then to…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
Dissipation, the irreversible loss of energy and coherence, from a microsystem, is the result of coupling to a much larger macrosystem (or reservoir) which is so large that one has no chance of keeping track of all of its degrees of…