相关论文: Minimally-corrected partial atomic charges for non…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…
The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…
We propose Partial Correlation Screening (PCS) as a new row-by-row approach to estimating a large precision matrix $\Omega$. To estimate the $i$-th row of $\Omega$, $1 \leq i \leq p$, PCS uses a Screen step and a Clean step. In the Screen…
Recently, it has been shown that the enumeration of Minimal Correction Subsets (MCS) of Boolean formulas allows solving Multi-Objective Boolean Optimization (MOBO) formulations. However, a major drawback of this approach is that most MCSs…
We introduce an algorithm that is simultaneously memory-efficient and low-scaling for applying ab initio molecular Hamiltonians to matrix-product states (MPS) via the tensor-hypercontraction (THC) format. These gains carry over to Krylov…
Given an array with defective elements, failure correction (FC) aims at finding a new set of weights for the working elements so that the properties of the original pattern can be recovered. Unlike several FC techniques available in the…
Minimum weight codewords play a crucial role in the error correction performance of a linear block code. In this work, we establish an explicit construction for these codewords of polar codes as a sum of the generator matrix rows, which can…
In the following article we consider approximate Bayesian parameter inference for observation driven time series models. Such statistical models appear in a wide variety of applications, including econometrics and applied mathematics. This…
We propose novel first-order stochastic approximation algorithms for canonical correlation analysis (CCA). Algorithms presented are instances of inexact matrix stochastic gradient (MSG) and inexact matrix exponentiated gradient (MEG), and…
The electrostatic potential in the neighborhood of a biomolecule can be computed thanks to the non-linear divergence-form elliptic Poisson-Boltzmann PDE. Dedicated Monte-Carlo methods have been developed to solve its linearized version (see…
By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…
We develop a method for evaluating restricted isometry constants (RICs). This evaluation is reduced to the identification of the zero-points of entropy, which is defined for submatrices that are composed of columns selected from a given…
PAC-learning usually aims to compute a small subset ($\varepsilon$-sample/net) from $n$ items, that provably approximates a given loss function for every query (model, classifier, hypothesis) from a given set of queries, up to an additive…
Over the last years, Machine Learning (ML) methods have been successfully applied to a wealth of problems in high-energy physics. For instance, in a previous work we have reported that using ML techniques one can extract the Multiparton…
In calculations of heavy-atom molecules with the shape-consistent Relativistic Effective Core Potential (RECP), only valence and some outer-core shells are treated explicitly, the shapes of spinors are smoothed in the atomic core regions…
We calculate the electromagnetic corrections to the isospin invariant mixing angle and to the two eigenphases for the s and p-waves for low energy pi-p elastic and charge exchange scattering. These corrections have to be applied to the…
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational…
A quasi-relativistic two-component approach for an efficient calculation of $\mathcal{P,T}$-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex…
We study the computation of equilibrium points of electrostatic potentials: locations in space where the electrostatic force arising from a collection of charged particles vanishes. This is a novel scenario of optimization in which…
Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applications, there have been growing demands on developing…