Related papers: Bias Cancellation in One-Determinant Fixed-Node Di…
Diffusion Monte Carlo (DMC) is one of the most accurate techniques available for calculating the electronic properties of molecules and materials, yet it often remains a challenge to economically compute forces using this technique. As a…
We introduce a discrete-space analogue of the No-U-Turn sampler on the symmetric group $S_n$, yielding a locally adaptive and reversible Markov chain Monte Carlo method for $\mathrm{Mallows}(d,\sigma_0)$. Here $d:S_n\times S_n\to[0,\infty)$…
A conformal dispersive finite-difference time-domain (FDTD) method is developed for the study of one-dimensional (1-D) plasmonic waveguides formed by an array of periodic infinite-long silver cylinders at optical frequencies. The curved…
The ground-state properties of two-component repulsive Fermi gases in two dimensions are investigated by means of fixed-node diffusion Monte Carlo simulations. The energy per particle is determined as a function of the intercomponent…
We study large charge sectors in the $O(N)$ model in $6-\epsilon $ dimensions. For $4<d<6$, in perturbation theory, the quartic $O(N)$ theory has a UV stable fixed point at large $N$. It was recently argued that this fixed point can be…
In this work, a non-orthogonal multiple access (NOMA) based transmission between two sources and two end-users is examined over independent non-identically distributed (i.n.i.d.) slow Nakagami-$m$ fading channels, where a single relay using…
The one body density matrix, momentum distribution, natural orbits and quasi hole states of 16O and 40Ca are analyzed in the framework of the correlated basis function theory using state dependent correlations with central and tensor…
We propose a new scheme to implement the self-consistent optimization of the trial wave-function in constrained path auxiliary field Quantum Monte Carlo (CP-AFQMC) in the framewok of natural orbitals. In this scheme, a new trial…
In this work, we propose the use of dropout as a Bayesian estimator for increasing the generalizability of a deep neural network (DNN) for speech enhancement. By using Monte Carlo (MC) dropout, we show that the DNN performs better…
We present two machine learning methodologies that are capable of predicting diffusion Monte Carlo (DMC) energies with small datasets (~60 DMC calculations in total). The first uses voxel deep neural networks (VDNNs) to predict DMC energy…
Nanoscale precipitates in the microstructure of nickel-based superalloys hinder dislocation motion, which results in an extraordinary strengthening effect at elevated temperatures. We used molecular dynamics (MD) with classical effective…
In a recent paper Beskos et al (2011), the Sequential Monte Carlo (SMC) sampler introduced in Del Moral et al (2006), Neal (2001) has been shown to be asymptotically stable in the dimension of the state space d at a cost that is only…
In this comprehensive and detailed study, vacancy-mediated self-diffusion of A- and B-elements in 'triple-defect' B2-ordered ASB(1-S) binaries is simulated by means of a kinetic Monte Carlo (KMC) algorithm involving atomic jumps to…
Coherently scattered light from a single quantum system promises to get a valuable quantum resource. In this letter an external laser field is efficiently coupled to a single nitrogen vacancy (NV-)center in diamond. By this it is possible…
Electron microscopy, while reliable, is an expensive, slow, and inefficient technique for thorough size distribution characterization of both mono- and polydisperse colloidal nanoparticles. If rapid in-situ characterization of colloid…
This paper presents a novel Sliding Mode Control (SMC) algorithm to handle mismatched uncertainties in systems via a novel Self-Learning Disturbance Observer (SLDO). A computationally efficient SLDO is developed within a framework of…
Markov chain Monte Carlo (MCMC) simulations are modeled as driven by true random numbers. We consider variance bounding Markov chains driven by a deterministic sequence of numbers. The star-discrepancy provides a measure of efficiency of…
We provide a mathematical study of the modified Diffusion Monte Carlo (DMC) algorithm introduced in the companion article \cite{DMC}. DMC is a simulation technique that uses branching particle systems to represent expectations associated…
We present a technique that enables the evaluation of perturbative expansions based on one-loop-renormalized vertices up to large expansion orders. Specifically, we show how to compute large-order corrections to the random phase…
Mn enrichment at dislocations in Fe-Mn alloys due to segregation and spinodal decomposition along the dislocation line is studied via modeling and experimental characterization. To model these phenomena, both finite-deformation microscopic…