相关论文: Accelerated sampling by infinite swapping of path …
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving-Kirkwood formula…
This work presents an efficient method to solve a class of continuous-time, continuous-space stochastic optimal control problems of robot motion in a cluttered environment. The method builds upon a path integral representation of the…
We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with a correct phase-space electronic…
Space-time varying media with moving interfaces unlock new ways to manipulate electromagnetic waves. Yet, analytical solutions have been mostly limited to interfaces moving at constant velocity or constant proper acceleration. Here, we…
We propose a new Monte Carlo method for efficiently sampling trajectories with fixed initial and final conditions in a system with discrete degrees of freedom. The method can be applied to any stochastic process with local interactions,…
In this article, we propose a sampling-based motion planning algorithm equipped with an information-theoretic convergence criterion for incremental informative motion planning. The proposed approach allows dense map representations and…
On the basis of the method of iterative summation of path integrals (ISPI), we develop a numerically exact transfer-matrix method to describe the nonequilibrium properties of interacting quantum-dot systems. For this, we map the ISPI scheme…
Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping schemes are widely used and can be easily integrated with…
The maximum-entropy sampling problem is a fundamental and challenging combinatorial-optimization problem, with application in spatial statistics. It asks to find a maximum-determinant order-$s$ principal submatrix of an order-$n$ covariance…
We propose and analyse a novel surface finite element method that preserves the invariant regions of systems of semilinear parabolic equations on closed compact surfaces in $\mathbb{R}^3$ under discretisation. We also provide a…
We propose a geometric series modulated non-Hermitian quasiperiodic lattice model, and explore its localization and topological properties. The results show that with the ever-increasing summation terms of the geometric series, multiple…
We study monitored quantum dynamics of infinite-range interacting bosonic systems in the thermodynamic limit. We show that under semiclassical assumptions, the quantum fluctuations along single monitored trajectories adopt a deterministic…
I propose a path integral description of the Su-Schrieffer-Heeger Hamiltonian, both in one and two dimensions, after mapping the real space model onto the time scale. While the lattice degrees of freedom are classical functions of time and…
We report on what seems to be an intriguing connection between variable integration time and partial velocity refreshment of Ideal Hamiltonian Monte Carlo samplers, both of which can be used for reducing the dissipative behavior of the…
As a widely used method in metabolic network studies, Monte-Carlo sampling in the steady state flux space is known for its flexibility and convenience of carrying out different purposes, simply by alternating constraints or objective…
We describe a novel simulation method that eliminates the slowing-down problem in the Monte Carlo simulations of imaginary-time path integrals near the continuum limit. This method combines a stochastic blocking procedure with the multigrid…
Structure and dynamics of an active polymer on a smooth cylindrical surface are studied by Brownian dynamics simulations. The effect of active force on the polymer adsorption behavior and the combined effect of chain mobility, length N,…
Thermal equilibrium states of many-body Hamiltonians are essential for probing quantum chaos, finite-temperature phases of matter, and training quantum machine learning models, yet generating large collections of such states across…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
The development of physical simulators, called Ising machines, that sample from low energy states of the Ising Hamiltonian has the potential to drastically transform our ability to understand and control complex systems. However, most of…