Related papers: Basis set incompleteness errors in fixed-node diff…
We study several aspects of the recently introduced fixed-phase spin-orbit diffusion Monte Carlo (FPSODMC) method, in particular, its relation to the fixed-node method and its potential use as a general approach for electronic structure…
Ground State Energy Estimation (GSEE) is a central problem in quantum chemistry and condensed matter physics, demanding efficient algorithms to solve complex electronic structure calculations. This work introduces a structured benchmarking…
This paper considers the joint impact of non-linear hardware impairments at the base station (BS) and user equipments (UEs) on the uplink performance of single-cell massive MIMO (multiple-input multiple-output) in practical Rician fading…
The Bethe-Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient and accurate tool in the ensemble of computational methods available to chemists in order to predict optical excitations in molecular systems. In…
While the title question is a clear 'yes' from purely theoretical arguments, the case is less clear for practical calculations with finite (one-particle) basis sets. To shed further light on this issue, the basis set limits of CCSD (coupled…
As the array dimension of massive MIMO systems increases to unprecedented levels, two problems occur. First, the spatial stationarity assumption along the antenna elements is no longer valid. Second, the large array size results in an…
In this article we consider Bayesian parameter inference associated to partially-observed stochastic processes that start from a set B0 and are stopped or killed at the first hitting time of a known set A. Such processes occur naturally…
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…
The quantum-selected configuration interaction (QSCI) method is a promising approach for large-scale quantum chemical calculations on currently available quantum hardware. However, its naive implementation lacks size consistency, which is…
Diffusion models (DMs) as generative priors have recently shown great potential for denoising tasks but lack theoretical understanding with respect to their mean square error (MSE) optimality. This paper proposes a novel denoising strategy…
We propose a novel method, basis vector model material indexing (BVM-MI), for predicting atomic composition and mass density from two independent basis vector model weights derived from dual-energy CT (DECT) for Monte Carlo (MC) dose…
We derive unified lower bounds on the mean squared error (MSE) of distributed quantum sensor fusion under Byzantine faults and decoherence. Building on the classical Brooks-Iyengar overlap function and its vector extension, the predictive…
The context of this paper is the simulation of parameter-dependent partial differential equations (PDEs). When the aim is to solve such PDEs for a large number of parameter values, Reduced Basis Methods (RBM) are often used to reduce…
Mixture models are well-known for their versatility, and the Bayesian paradigm is a suitable platform for mixture analysis, particularly when the number of components is unknown. Bhattacharya (2008) introduced a mixture model based on the…
We combine explicit correlation via the canonical transcorrelation approach with the density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods to compute a near-exact beryllium dimer…
Basis set convergence of correlation effects on molecular atomization energies beyond the CCSD (coupled cluster with singles and doubles) approximation has been studied near the one-particle basis set limit. Quasiperturbative connected…
We are concerned with high-dimensional coupled FBSDE systems approximated by the deep BSDE method of Han et al. (2018). It was shown by Han and Long (2020) that the errors induced by the deep BSDE method admit a posteriori estimate…
In plasma edge simulations, the behavior of neutral particles is often described by a Boltzmann--BGK equation. Solving this kinetic equation and estimating the moments of its solution are essential tasks, typically carried out using Monte…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…
We study the nonlinear feedback in a fermion-boson system using an extension of dynamical mean-field theory and the quantum Monte Carlo method. In the perturbative regimes (weak-coupling and atomic limits) the effective interaction among…