相关论文: Hamiltonian replica-exchange in GROMACS: a flexibl…

We trace a simple mechanical model of a ratchet, and embed its setup in a conventional quasi-two-dimensional electron system in a semiconductor heterostructure. Expressed are two distinct microscopic mechanisms for such systems to serve as…

We present the reaction-coordinate polaron-transform (RCPT) framework for generating effective Hamiltonian models to treat nonequilibrium open quantum systems at strong coupling with their surroundings. Our approach, which is based on two…

A Hamiltonian formulation of generic many-body systems with balanced loss and gain is presented. It is shown that a Hamiltonian formulation is possible only if the balancing of loss and gain terms occur in a pairwise fashion. It is also…

Due to the complexity of the required numerical codes, many of the new formulations for the evolution of the gravitational fields in numerical relativity are not tested on binary evolutions. We introduce in this paper a new testing ground…

In a vast class of systems, which includes members as diverse as sedimenting particles and bird flocks, interactions do not stem from a potential, and are in general nonreciprocal. Thus, it is not possible to define a conventional energy…

We introduce a way of implementing Wilson renormalization within the context of the theory of effective Hamiltonians. Our renormalization scheme involves manipulations at the level of the generalized $G$--matrix and is independent of any…

Sampling from hierarchical Bayesian models is often difficult for MCMC methods, because of the strong correlations between the model parameters and the hyperparameters. Recent Riemannian manifold Hamiltonian Monte Carlo (RMHMC) methods have…

We propose an efficient quantum algorithm for simulating the dynamics of general Hamiltonian systems. Our technique is based on a power series expansion of the time-evolution operator in its off-diagonal terms. The expansion decouples the…

Using quantum systems to efficiently solve quantum chemistry problems is one of the long-sought applications of near-future quantum technologies. In a recent work, ultra-cold fermionic atoms have been proposed for these purposes by showing…

We review a selection of methods for performing enhanced sampling in molecular dynamics simulations. We consider methods based on collective variable biasing and on tempering, and offer both historical and contemporary perspectives. In…

In the context of non-relativistic quantum field theory, a method is proposed for multiplying field operators at the same spatial point and obtaining regular (i.e. rigorously defined) interaction terms for the Hamiltonian. The basic idea is…

We propose a generic approach for numerically efficient simulation from analytically intractable distributions with constrained support. Our approach relies upon Generalized Randomized Hamiltonian Monte Carlo (GRHMC) processes and combines…

Classical hardness-of-sampling results are largely established for random quantum circuits, whereas analog simulators natively realize time evolutions under geometrically local Hamiltonians. Does a typical such Hamiltonian already yield…

We review a recent approach for the simulation of many-body interacting systems based on an efficient generalization of the Lanczos method for Quantum Monte Carlo simulations. This technique allows to perform systematic corrections to a…

A model Hamiltonian that exhibits asymptotic freedom and a bound state, is used to show on example that similarity renormalization group procedure can be tuned to improve convergence of perturbative derivation of effective Hamiltonians,…

Quantum simulation is a foundational application for quantum computers, projected to offer insights into complex quantum systems beyond the reach of classical computation. However, with the exception of Trotter-based methods, which suffer…

This paper is centered on using chemical reaction as a computational metaphor for simultaneously solving problems. An artificial chemical reactor that can simultaneously solve instances of three unrelated problems was created. The reactor…

To contrast different generators for flow equations for Hamiltonians and to discuss the dependence of physical quantities on unitarily equivalent, but effectively different initial Hamiltonians, a numerically solvable model is considered…

We study the dynamics of parallel tempering simulations, also known as the replica exchange technique, which has become the method of choice for simulation of proteins and other complex systems. Recent results for the optimal choice of the…

We develop a novel method of replica-exchange molecular dynamics (REMD) simulation, mass-scaling REMD (MSREMD) method, which improves trajectory accuracy at high temperatures, and thereby contributes to numerical stability. In addition, the…