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Single substitutional nitrogen atoms N$_s^0$ are the prerequisite to create nitrogen-vacancy (NV) centers in diamonds. They serve as the electron donors to create the desired NV$^-$ center, provide charge stability against photo-ionisation,…
In this paper, we investigate the use of multilevel Monte Carlo (MLMC) methods for estimating the expectation of discretized random fields. Specifically, we consider a setting in which the input and output vectors of numerical simulators…
We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
Divergence and vorticity damping, which operate upon horizontal divergence and relative vorticity, are explicit diffusion mechanisms used in dynamical cores to ensure stability. To avoid numerical blow-up from excessively strong diffusion,…
We prove bounds on the variance of a function $f$ under the empirical measure of the samples obtained by the Sequential Monte Carlo (SMC) algorithm, with time complexity depending on local rather than global Markov chain mixing dynamics.…
Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemistry. Quantum Monte Carlo (QMC) methods have been applied very…
Fixed-node Green's function Monte Carlo calculations have been performed for very large 16x6 2D Hubbard lattices, large interaction strengths U=10,20, and 40, and many (15-20) densities between empty and half filling. The nodes were fixed…
The nitrogen-vacancy (NV) center in diamond is a heavily studied defect due to its potential applications to quantum metrology and computation, particularly in ambient conditions. The key mechanism to using the NV in any application lies in…
The computational demand posed by applying multi-Slater determinant trials in phaseless auxiliary-field quantum Monte Carlo methods (MSD-AFQMC) is particularly significant for molecules exhibiting strong correlations. Here, we propose using…
Continued demand for accurate and computationally efficient transport methods to solve optically thick, fixed-source transport problems has inspired research on variance-reduction (VR) techniques for Monte Carlo (MC). Methods that use…
Efficient Monte Carlo (MC) sampling of many-body systems with long-range electrostatics is often limited by the cost of per-move energy-difference evaluation under periodic boundary conditions. We present DMK-MC, an accelerated MC method…
We present a massively parallel quantum Monte Carlo based implementation of real-space dynamical mean-field theory for general inhomogeneous correlated fermionic lattice systems. As a first application, we study magnetic order in a binary…
We report on the most recent applications of the Auxiliary Field Diffusion Monte Carlo (AFDMC) method. The equation of state (EOS) for pure neutron matter in both normal and BCS phase and the superfluid gap in the low--density regime are…
The Dynamic Monte Carlo (DMC) method is an established molecular simulation technique for the analysis of the dynamics in colloidal suspensions. An excellent alternative to Brownian Dynamics or Molecular Dynamics simulation, DMC is…
The dual-fermion approach provides a formally exact prescription for calculating properties of a correlated electron system in terms of a diagrammatic expansion around dynamical mean-field theory (DMFT). Most practical implementations,…
Safety measures need to be systemically investigated to what extent they evaluate the intended performance of Deep Neural Networks (DNNs) for critical applications. Due to a lack of verification methods for high-dimensional DNNs, a…
A comparative resource allocation analysis in terms of received bits-per-antenna spectral efficiency (SE) and energy efficiency (EE) in downlink (DL) single-cell massive multiple-input multiple-output (mMIMO) and non-orthogonal multiple…
Piecewise deterministic Markov process samplers are attractive alternatives to Metropolis--Hastings algorithms. A central design question is how to incorporate partial velocity refreshment to ensure ergodicity without injecting excessive…
Finite nuclear size (FNS) effects on the magnetic-dipole hyperfine splitting in muonic hydrogenlike ions are investigated within a fully relativistic Dirac framework. The FNS contribution is quantified through the correction factor…