相关论文: Simulation via Direct Computation of Partition Fun…

We show that the Wang-Landau algorithm can be formulated as a stochastic gradient descent algorithm minimizing a smooth and convex objective function, of which the gradient is estimated using Markov chain Monte Carlo iterations. The…

The Landau distribution as well as its first and second momenta are well suited for describing the energy loss of charged particles traversing a thin layer of matter. At present, just rational approximations and asymptotic expressions for…

While quantum computers are capable of simulating many quantum systems efficiently, the simulation algorithms must begin with the preparation of an appropriate initial state. We present a method for generating physically relevant quantum…

We establish efficient algorithms for weakly-interacting quantum spin systems at arbitrary temperature. In particular, we obtain a fully polynomial-time approximation scheme for the partition function and an efficient approximate sampling…

We develop a numerical Brillouin-zone integration scheme for real-time propagation of electronic systems with time-dependent density functional theory. This scheme is based on the decomposition of a large simulation into a set of small…

Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…

We introduce a parallel Wang-Landau method based on the replica-exchange framework for Monte Carlo simulations. To demonstrate its advantages and general applicability for simulations of complex systems, we apply it to different spin models…

This paper discusses a classical simulation to compute the partition function (or free energy) of generic one-dimensional quantum many-body systems. Many numerical methods have previously been developed to approximately solve…

In the present chapter we focus on the fundamentals of non-grid-conforming numerical approaches to simulating particulate flows, implementation issues and grid convergence vs. available reference data. The main idea is to avoid adapting the…

This article presents a new method to compute matrices from numerical simulations based on the ideas of sparse sampling and compressed sensing. The method is useful for problems where the determination of the entries of a matrix constitutes…

We implement a Wang-Landau sampling technique in quantum Monte Carlo (QMC) for the purpose of calculating the Renyi entanglement entropies and associated mutual information. The algorithm converges an estimate for an analogue to the density…

We derive a closed-form combinatorial expression for the number of states in canonical systems with discrete energy levels. The expression results from the exact low-temperature power series expansion of the partition function. The approach…

We present a novel approach to Bayesian inference and general Bayesian computation that is defined through a sequential decision loop. Our method defines a recursive partitioning of the sample space. It neither relies on gradients nor…

We investigate a generic, parallel replica-exchange framework for Monte Carlo simulations based on the Wang-Landau method. To demonstrate its advantages and general applicability for massively parallel simulations of complex systems, we…

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…

Our ability to numerically model and understand the complex flow behavior of solid-bearing suspensions has increased significantly over the last couple of years, partly due to direct numerical simulations that compute flow around individual…

Direct numerical simulation of liquid-gas-solid flows is uncommon due to the considerable computational cost. As the grid spacing is determined by the smallest involved length scale, large grid sizes become necessary -- in particular if the…

Inverse design of large-area metasurfaces can potentially exploit the full parameter space that such devices offer and achieve highly efficient multifunctional flat optical elements. However, since practically useful flat optics elements…

Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…

It is well known that conventional simulation algorithms are inefficient for the statistical description of macroscopic systems exactly at the critical point due to the divergence of the corresponding relaxation time (critical slowing…