Related papers: Accurate extrapolation of MP2 correlation energies…
We present ECLIPSE (Efficient Cmb poLarization and Intensity Power Spectra Estimator), an optimized implementation of the Quadratic Maximum Likelihood (QML) method for the estimation of the power spectra of the Cosmic Microwave Background…
This paper proposes a novel approach to generate samples from target distributions that are difficult to sample from using Markov Chain Monte Carlo (MCMC) methods. Traditional MCMC algorithms often face slow convergence due to the…
An infinite projected entangled-pair state (iPEPS) is a variational tensor network ansatz for 2D wave functions in the thermodynamic limit where the accuracy can be systematically controlled by the bond dimension $D$. We show that for the…
Careful extrapolation of atomic correlation energies suggests that $E_c$ tends to $-AZ\log{Z} + BZ$ as $Z$ tends to infinity, where $Z$ is the atomic number, $A$ is known, and $B$ is about 38 milliHartrees. The coefficients roughly agree…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
Projection Monte Carlo calculations of lattice Chiral Effective Field Theory suffer from sign oscillations to a varying degree dependent on the number of protons and neutrons. Hence, such studies have hitherto been concentrated on nuclei…
Signal extrapolation is an important task in digital signal processing for extending known signals into unknown areas. The Selective Extrapolation is a very effective algorithm to achieve this. Thereby, the extrapolation is obtained by…
We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice…
We present an exhaustive study of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH2. The model chemistries (MCs) used are constructed as homo- and heterolevels involving possibly different RHF and…
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…
We model Auger spectra using second-order M\o ller-Plesset perturbation (MP2) theory combined with complex-scaled basis functions. For this purpose, we decompose the complex MP2 energy of the core-hole state into contributions from specific…
In this work, we study and improve two leading error mitigation techniques, namely Probabilistic Error Cancellation (PEC) and Zero-Noise Extrapolation (ZNE), for estimating the expectation value of local observables. For PEC, we introduce a…
We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo…
Attention-based regression models are often trained by jointly optimizing Mean Squared Error (MSE) loss and Pearson correlation coefficient (PCC) loss, emphasizing the magnitude of errors and the order or shape of targets, respectively. A…
The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the multipole basis used in MPE to express the dielectric…
The ADAPT-VQE approach is used to solve the neutron-proton pairing problem in atomic nuclei. This variational approach is considered today as one of the most powerful methods to iteratively find the ground state of a many-body problem,…
Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol$^{-1}$ of the empirical ground truth) are essential for advancing computational chemistry methods. However, existing datasets that reach this level of accuracy…
This paper introduces a robust estimation framework based solely on the copula function. We begin by introducing a family of divergence measures tailored for copulas, including the \(\alpha\)-, \(\beta\)-, and \(\gamma\)-copula divergences,…
Accurate energy channel calibration in scintillation detectors is essential for reliable radiation detection across nuclear physics, medical imaging, and environmental monitoring. Organic scintillators like BC408 and EJ309 lack full-energy…
In recent years dynamical modelling has been provided with a range of breakthrough methods to perform exact Bayesian inference. However it is often computationally unfeasible to apply exact statistical methodologies in the context of large…