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

In topology optimization, the state of structures is typically obtained by numerically evaluating a discretized PDE-based model. The degrees of freedom of such a model can be partitioned in free and prescribed sets to define the boundary…

Computer simulations that demonstrate the valueof novel approaches are crucial to developing more flexibleand robust power systems operations with high penetrations ofrenewable energy at multiple geographic and temporal scales.However,…

We consider the efficiency of classically simulating measurement-based quantum computation on surface-code states. We devise a method for calculating the elements of the probability distribution for the classical output of the quantum…

Density matrices evolved according the von Neumann equation are commonly used to simulate the dynamics of driven quantum systems. However, computational methods using density matrices are often too slow to explore the large parameter spaces…

A linear-time algorithm is presented for the construction of the Gibbs distribution of configurations in the Ising model, on a quantum computer. The algorithm is designed so that each run provides one configuration with a quantum…

We propose a simple estimator that allows to calculate the absolute value of a system's partition function from a finite sampling of its canonical ensemble. The estimator utilizes a volume correction term to compensate the effect that the…

Monte Carlo simulation using the Wang-Landau algorithm has been performed in an one-dimensional Lebwohl-Lasher model. Both one-dimensional and two-dimensional random walks have been carried out. The results are compared with the exact…

In simulations of crystals, unlike liquids or gases, it may happen that the properties of the studied system depend not only on the volume of the simulation cell but also on its shape. For such cases it is desirable to change the shape of…

The quantum simulation of real molecules and materials is one of the most highly anticipated applications of quantum computing. Algorithms for simulating electronic structure using a first-quantized plane wave representation are especially…

Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…

We present a direct numerical simulation method for investigating the dynamics of dispersed particles in a compressible solvent fluid. The validity of the simulation is examined by calculating the velocity relaxation of an impulsively…

When studying high-dimensional dynamical systems such as macromolecules, quantum systems and polymers, a prime concern is the identification of the most probable states and their stationary probabilities or free energies. Often, these…

While general quantum many-body systems require exponential resources to be simulated on a classical computer, systems of non-interacting fermions can be simulated exactly using polynomially scaling resources. Such systems may be of…

For quantum many-body systems in one dimension, computational complexity theory reveals that the evaluation of ground-state energy remains elusive on quantum computers, contrasting the existence of a classical algorithm for temperatures…

This study addresses the challenge of simulating realistic particle systems by proposing a novel particle decomposition scheme that improves the parallel performance of surface resolved particle simulations. Realistic particle systems often…

Thermodynamic properties can be in principle derived from the partition function, which, in many-atom systems, is hard to evaluate as it involves a sum on the accessible microscopic states. Recently, the partition function has been computed…

The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…

We present an amelioration of current known algorithms for optimal spectral partitioning problems. The idea is to use the advantage of a representation using density functions while decreasing the computational time. This is done by…

The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…

We study numerical methods for dissipative particle dynamics (DPD), which is a system of stochastic differential equations and a popular stochastic momentum-conserving thermostat for simulating complex hydrodynamic behavior at mesoscales.…