Related papers: Towards efficient and accurate \emph{ab initio} so…
We propose a simple and accurate model for the electron static structure factors (and corresponding pair-correlation functions) of the 3D unpolarized homogeneous electron gas. Our spin-resolved pair-correlation function is built up with a…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…
Obtaining the atomistic structure and dynamics of disordered condensed phase systems from first principles remains one of the forefront challenges of chemical theory. Here we exploit recent advances in periodic electronic structure to show…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
This paper explores the problem of clustering ensemble, which aims to combine multiple base clusterings to produce better performance than that of the individual one. The existing clustering ensemble methods generally construct a…
Correlation Clustering is a classic clustering objective arising in numerous machine learning and data mining applications. Given a graph $G=(V,E)$, the goal is to partition the vertex set into clusters so as to minimize the number of edges…
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…
The DCA$^+$ algortihm was recently introduced to extend the dynamic cluster approximation (DCA) with a continuous lattice self-energy in order to achieve better convergence with cluster size. Here we extend the DCA$^+$ algorithm to the…
We describe further details of the Stochastic Coupled Cluster method and a diagnostic of such calculations, the shoulder height, akin to the plateau found in Full Configuration Interaction Quantum Monte Carlo. We describe an initiator…
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…
Correlation Clustering (CC) is a foundational problem in unsupervised learning that models binary similarity relations using labeled graphs. While classical CC has been widely studied, many real-world applications involve more nuanced…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
Intermittent renewable energy resources like wind and solar pose great uncertainty of multiple time scales, from minutes to years, on the design and operation of power systems. Energy system optimization models have been developed to find…
We propose a scheme for efficient cluster state quantum computation by using imperfect polarization-entangled photon-pair sources, linear optical elements and inefficient non-photon-number-resolving detectors. The efficiency threshold for…
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
We numerically examine divergences of the total energy in metallic systems of approximate many-body theories using Hartree--Fock as a reference, including perturbative (M\oller-Plesset, MP), coupled cluster (CC) and configuration…
We study the accuracy of analytical wave function based many-body methods derived by energy minimization of a Jastrow-Feenberg ansatz for electrons (`Fermi hypernetted chain / Euler Lagrange' approach). Approximations to avoid the…
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling…
We present an implementation of a perturbative triples correction for the coupled cluster ansatz including single and double excitations based on the transcorrelated Hamiltonian. Transcorrelation introduces explicit electron correlation in…