Related papers: Efficient simulated tempering with approximated we…
Nature is governed by precise physical laws, which can inspire the discovery of new computer-run simulation algorithms. Thermal states are the most ubiquitous for they are the equilibrium states of matter. Simulating thermal states of…
Understanding the impact of gate errors on quantum circuits is crucial to determining the potential applications of quantum computers, especially in the absence of large-scale error-corrected hardware. We put forward analytical arguments,…
This paper describes an algorithm for selecting parameter values (e.g. temperature values) at which to measure equilibrium properties with Parallel Tempering Monte Carlo simulation. Simple approaches to choosing parameter values can lead to…
In this paper, we present first-order accurate numerical methods for solution of the heat equation with uncertain temperature-dependent thermal conductivity. Each algorithm yields a shared coefficient matrix for the ensemble set improving…
We study numerically a lattice model of semiflexible homopolymers with nearest neighbor attraction and energetic preference for straight joints between bonded monomers. For this we use a new algorithm, the "Pruned-Enriched Rosenbluth…
This work introduces an ensemble parameter estimation framework that enables the Lumped Parameter Linear Superposition (LPLSP) method to generate reduced order thermal models from a single transient dataset. Unlike earlier implementations…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
We introduce a method "DMT" for approximating density operators of 1D systems that, when combined with a standard framework for time evolution (TEBD), makes possible simulation of the dynamics of strongly thermalizing systems to arbitrary…
We give an explicit representation for the transition law of a tempered stable Ornstein-Uhlenbeck process and use it to develop a rejection sampling algorithm for exact simulation of increments from this process. Our results apply to…
Scalable quantum algorithms for the simulation of quantum many-body systems in thermal equilibrium are important for predicting properties of quantum matter at finite temperatures. Here we describe and benchmark a quantum computing version…
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…
We propose a method to extend the fast on-the-fly weight determination scheme for simulated tempering to two-dimensional space including not only temperature but also pressure. During the simulated tempering simulation, weight parameters…
For the simulation of equilibrium states and finite-temperature response functions of strongly-correlated quantum many-body systems, we compare the efficiencies of two different approaches in the framework of the density matrix…
There is a need for numerical models capable of predicting local accumulation of hydrogen near stress concentrators and crack tips to prevent and mitigate hydrogen assisted fracture in steels. The experimental characterisation of trapping…
The self-consisted harmonic approximation (SCHA) allows the computation of free energy of anharmonic crystals considering both quantum and thermal fluctuations. Recently, a stochastic implementation of the SCHA has been developed, tailored…
Multimodal structures in the sampling density (e.g. two competing phases) can be a serious problem for traditional Markov Chain Monte Carlo (MCMC), because correct sampling of the different structures can only be guaranteed for infinite…
The phase transitions at finite temperatures in the systems described by the Bose-Fermi-Hubbard model are investigated in this work in the framework of the selfconsistent random phase approximation. The case of the hard-core bosons is…
Parallel tempering simulates at many quark masses simultaneously, by changing the mass during the simulation while remaining in equilibrium. The algorithm is faster than pure HMC if more than one mass is needed, and works better the smaller…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…
In this paper, approximation schemes are proposed for handling load uncertainty in compliance-based topology optimization problems, where the uncertainty is described in the form of a set of finitely many loading scenarios. Efficient…