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We apply diffusion quantum Monte Carlo (DMC) to a broad set of solids, benchmarking the method by comparing bulk structural properties (equilibrium volume and bulk modulus) to experiment and DFT based theories. The test set includes…
Application of filter bank multicarrier (FBMC) as an effective method for signaling over massive MIMO channels has been recently proposed. This paper further expands the application of FBMC to massive MIMO by applying frequency spreading…
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of reference active spaces whereby the inherent bias introduced…
An important objective in environmental risk assessment is estimation of minimum exposure levels, called Benchmark Doses (BMDs) that induce a pre-specified Benchmark Response (BMR) in a target population. Established inferential approaches…
We generalize the Bardeen-Cooper-Schrieffer-Bose-Einstein-condensation (BCS-BEC) crossover of two-component fermions, which is realized by tuning the $s$-wave scattering length $a$ between the fermions, to the case of an arbitrary effective…
In this paper, we study the mean square error (MSE) and the bit error rate (BER) performance of the box-relaxation decoder in massive multiple-input-multiple-output (MIMO) systems under the assumptions of imperfect channel state information…
We present a study of mono(benzene)TM and bis(benzene)TM systems, where TM={Mo,W}. We calculate the binding energies by quantum Monte Carlo (QMC) approaches and compare the results with other methods and available experiments. The orbitals…
We determine the energetically lowest lying states in the BEC-BCS crossover regime of s-wave interacting two-component Fermi gases under harmonic confinement by solving the many-body Schrodinger equation using two distinct approaches.…
By means of cellular dynamical mean-field theory (CDMFT) we study how short-range correlations drive the breakdown of the self-consistent perturbation theory in two-dimensional systems and the most relevant physical consequences associated…
Quantum Monte Carlo (QMC) is a stochastic method which has been particularly successful for ground-state electronic structure calculations but mostly unexplored for the computation of excited-state energies. Here, we show that, within a…
Flattening filter free (FFF) beams due to their non-uniformity, are sub-optimal for larger field sizes. The purpose of this study was to investigate the incident electron beam distributions that would produce flat FFF beams without the use…
In this paper, we propose an efficient Monte Carlo implementation of non-linear FBSDEs as a system of interacting particles inspired by the ideas of branching diffusion method. It will be particularly useful to investigate large and complex…
To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extracted from a PBE simulation of liquid water and examined with…
The diffusion Monte Carlo method is applied to describe a trapped atomic Bose-Einstein condensate at zero temperature, fully quantum mechanically and nonperturbatively. For low densities, $n(0)a^3 \le 2 \cdot 10^{-3}$ [n(0): peak density,…
We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-determinantal expansions obtained with the CIPSI method…
The benzene...ethene and parallel-displaced (PD) benzene...benzene dimers are the most fundamental systems involving p-p stacking interactions. Several high-level ab initio investigations calculated the binding energies of these dimers at…
Density functional theory (DFT) is widely used to study defects in monolayer graphene with a view to applications ranging from water filtration to electronics to investigation of radiation damage in graphite moderators. To assess the…
In this work we investigate the problem of uncertainty estimation for image-guided depth completion. We extend Deep Basis Fitting (DBF) for depth completion within a Bayesian evidence framework to provide calibrated per-pixel variance. The…
We have implemented and tested the method we have recently proposed [J. Phys. Chem. Lett. 10, 1537 (2019)] to treat dispersion interactions, which is derived from a supramolecular wavefunction constrained to leave the diagonal of the…
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are obtained from local density and meta-GGA functionals. The…