Related papers: Resolution exchange simulation with incremental co…
The image quality of the new generation of earthbound Extremely Large Telescopes (ELTs) is heavily influenced by atmospheric turbulences. To compensate these optical distortions a technique called adaptive optics (AO) is used. Many AO…
An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…
The earliest molecular dynamics simulations relied on solving the Newtonian or equivalently the Hamiltonian equations of motion for a system. While pedagogically very important as the total energy is preserved in these simulations, they…
Solving multiscale diffusion problems is often computationally expensive due to the spatial and temporal discretization challenges arising from high-contrast coefficients. To address this issue, a partially explicit temporal splitting…
The sampling problem lies at the heart of atomistic simulations and over the years many different enhanced sampling methods have been suggested towards its solution. These methods are often grouped into two broad families. On the one hand…
Numerical solution of reaction-diffusion equations in three dimensions is one of the most challenging applied mathematical problems. Since these simulations are very time consuming, any ideas and strategies aiming at the reduction of CPU…
The unfolding of molecular complexes or biomolecules under the influence of external mechanical forces can routinely be simulated with atomistic resolution. To obtain a match of the characteristic time scales with those of experimental…
It was recently demonstrated that a simple Monte Carlo (MC) algorithm involving the swap of particle pairs dramatically accelerates the equilibrium sampling of simulated supercooled liquids. We propose two numerical schemes integrating the…
An improved neighbor list algorithm is proposed to reduce unnecessary interatomic distance calculations in molecular simulations. It combines the advantages of Verlet table and cell linked list algorithms by using cell decomposition…
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…
We present a novel Exchange Monte Carlo (EMC) method designed for application in continuous-space Path Integral Monte Carlo (PIMC) simulations at finite temperature. Traditional PIMC methods for bosonic systems suffer from long…
Quantum annealing is a promising technique which leverages quantum mechanics to solve hard optimization problems. Considerable progress has been made in the development of a physical quantum annealer, motivating the study of methods to…
The faithful distribution of entanglement in continuous variable systems is essential to many quantum information protocols. As such, entanglement distillation and enhancement schemes are a cornerstone of many applications. The photon…
The maximum entropy method (MEM) is a well known deconvolution technique in radio-interferometry. This method solves a non-linear optimization problem with an entropy regularization term. Other heuristics such as CLEAN are faster but highly…
By implementing a quantum repeater protocol, our aim in this paper is the production of entanglement between two two-level atoms locating far from each other. To make our model close to experimental realizations, the atomic and field…
Super-resolution is a machine-learning technique in image processing which generates high-resolution images from low-resolution images. Inspired by this approach, we perform a numerical experiment of quantum machine learning, which takes…
Radiative transfer (RT) is a crucial ingredient for self-consistent modelling of numerous astrophysical phenomena across cosmic history. However, on-the-fly integration into radiation-hydrodynamics (RHD) simulations is computationally…
Realizing the advantages of quantum computation requires access to the full Hilbert space of states of many quantum bits (qubits). Thus, large-scale quantum computation faces the challenge of efficiently generating entanglement between many…
The replica exchange molecular dynamics (REMD) approach is applied to four oligomeric peptide systems. At physiologically relevant temperature values REMD samples conformation space and aggregation transitions more efficiently than constant…
We investigate the theoretical foundations of the simulated tempering method and use our findings to design efficient algorithms. Employing a large deviation argument first used for replica exchange molecular dynamics [Plattner et al., J.…