Related papers: Real time quantum dynamics preaveraged over imagin…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
Stochastic quantum trajectories, such as pure state evolutions under unitary dynamics and random measurements, offer a crucial ensemble description of many-body open system dynamics. Recent studies have highlighted that individual quantum…
Many current and near-future applications of quantum computing utilise parametric families of quantum circuits and variational methods to find optimal values for these parameters. Solving a quantum computational problem with such…
The internal dynamics of strongly interacting systems and that of biomolecules such as proteins display several important analogies, despite the huge difference in their characteristic energy and length scales. For example, in all such…
We apply the Generalised Thimble approach to the computation of exact path integrals and correlators in real-time quantum field theory. We first investigate the details of the numerical implementation and ways of optimizing the algorithm.…
A dynamical effective medium theory is presented for quantum spins and higher multipoles such as quadrupole moments. The theory is a generalization of the spherical model approximation for the Ising model, and is accurate up to O(1/z_n)…
The method of the real time perturbative calculations of nonequilibrium averages is generalised to the case of varying chemical potential. Calculations are performed in the frame of Zubarev's nonequilibrium density matrix approach. In this…
The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this…
Quantum computers promise a highly efficient approach to investigate quantum phase transitions, which describe abrupt changes between different ground states of many-body systems. At quantum critical points, the divergent correlation length…
Quantum algorithms for simulating electronic ground states are slower than popular classical mean-field algorithms such as Hartree-Fock and density functional theory, but offer higher accuracy. Accordingly, quantum computers have been…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
Background: Quantum tunneling in many-body systems is the subject of many experimental and theoretical studies in fields ranging from cold atoms to nuclear physics. However, theoretical description of quantum tunneling with strongly…
An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD) [J. Chem.…
We study the real time dynamics of a quantum system with potential barrier coupled to a heat-bath environment. Employing the path integral approach an evolution equation for the time dependent density matrix is derived. The time evolution…
Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed…
We describe improvements to the quasicentroid molecular dynamics (QCMD) path-integral method, which was developed recently for computing the infrared spectra of condensed-phase systems. The main development is an improved estimator for the…
Analog quantum simulators with global control fields have emerged as powerful platforms for exploring complex quantum phenomena. Despite these advances, a fundamental theoretical question remains unresolved: to what extent can such systems…
Massively parallel computer architectures create new opportunities for the performance of long-timescale molecular dynamics (MD) simulations. Here, we introduce the path-accelerated molecular dynamics (PAMD) method that takes advantage of…
A quantum-mechanical Gaussian wave-packet approach to the theoretical description of nuclear motions in a condensed-phase environment is developed. General expressions for the time-dependent reduced density matrix are given for a harmonic…
We report recent progress on the phase space formulation of quantum mechanics with coordinate-momentum variables, focusing more on new theory of (weighted) constraint coordinate-momentum phase space for discrete-variable quantum systems.…