Related papers: Theory-based Benchmarking of the Blended Force-Bas…
We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…
We show how strongly correlated ultracold bosonic atoms loaded in specific orbital angular momentum states of arrays of cylindrically symmetric potentials can realize a variety of spin-1/2 models of quantum magnetism. We consider explicitly…
We extend the recently introduced phaseless auxiliary-field quantum Monte Carlo (QMC) approach to any single-particle basis, and apply it to molecular systems with Gaussian basis sets. QMC methods in general scale favorably with system…
We introduce a protocol addressing the conformance test problem, which consists in determining whether a process under test conforms to a reference one. We consider a process to be characterized by the set of end-product it produces, which…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
The interaction between two $\Xi$-type three-level atoms and a single-mode cavity field in the intensity dependent coupling regime has been studied. Exact analytical solution of the wave function for the considered atoms-field system has…
Slender beam-like structures frequently occur in engineering applications and often interact at discrete locations through joints or connectors. Accurate modeling of such interactions is particularly challenging when different numerical…
The aim of hybrid methods in simulations is to communicate regions with disparate time and length scales. Here, a fluid described at the atomistic level within an inner region P is coupled to an outer region C described by continuum fluid…
Existing beam contact formulations can be categorized in point contact models that consider a discrete contact force at the closest point of the beams, and line contact models that assume distributed contact forces. In this work, it will be…
Atomic forces are calculated for first-row monohydrides and carbon monoxide within electronic quantum Monte Carlo (QMC). Accurate and efficient forces are achieved by using an improved method for moving variational parameters in variational…
Atoms coupled to cavities provide an exciting playground for the study of fundamental interactions of atoms mediated through a common channel. Many of the applications of cavity-QED and cold-atom experiments more broadly, suffer from…
The coupled-trajectory mixed quantum classical method (CTMQC), derived from the exact factorization approach, has successfully predicted photo-chemical dynamics in a number of interesting molecules, capturing population transfer and…
Theoretical predictions for the BCS-BEC crossover of trapped Fermi atoms are compared with recent experimental results for the density profiles of $^6$Li. The calculations rest on a single theoretical approach that includes pairing…
Dempster-Shafer evidence theory is wildly applied in multi-sensor data fusion. However, lots of uncertainty and interference exist in practical situation, especially in the battle field. It is still an open issue to model the reliability of…
We study the general problem of mixing for ab-initio quantum-mechanical problems. Guided by general mathematical principles and the underlying physics, we propose a multisecant form of Broydens second method for solving the self-consistent…
We present a new variant of the geometry reconstruction approach for the formulation of atomistic/continuum coupling methods (a/c methods). For multi-body nearest-neighbour interactions on the 2D triangular lattice, we show that patch test…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
We present a novel method for guaranteeing linear momentum in learned physics simulations. Unlike existing methods, we enforce conservation of momentum with a hard constraint, which we realize via antisymmetrical continuous convolutional…
A modification of the Adaptive Biasing Force method is introduced, in which the free energy is approximated by a sum of tensor products of one-dimensional functions. This enables to handle a larger number of reaction coordinates than the…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…