Related papers: Further Development of iCIPT2 for Strongly Correla…
A novel combination of established data analysis techniques for reconstructing all charged-particle tracks in high energy collisions is proposed. It uses all information available in a collision event while keeping competing choices open as…
In this study, we extend the multicomponent heat-bath configuration interaction (HCI) method to excited states. Previous multicomponent HCI studies have been performed using only the variational stage of the HCI algorithm as they have…
The schooling behavior of fish can be studied through simulations involving a large number of interacting particles. In such systems, each individual particle is guided by behavior rules, which include aggregation towards a centroid,…
Training features used to analyse physical processes are often highly correlated and determining which ones are most important for the classification is a non-trivial tasks. For the use case of a search for a top-quark pair produced in…
We present a novel and cost-effective approach of using a second similarity transformation of the Hamiltonian to include the missing higher-order terms in the second-order approximate coupled cluster singles and doubles (CC2) model. The…
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…
We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the calculation of excited-state wavefunctions and energies. We…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
We will analyze the itinerant model for ferromagnetism with both single-site and two-site electron correlations. We will include band degeneration into the model. This will allow us to consider the on-site exchange interactions in the…
Accurate atomic structure calculations of complicated atoms with 4 or more valence electrons begin to push the memory and time limits of supercomputers. This paper presents a robust method of decreasing the size of \textit{ab initio}…
A comprehensive theoretical understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments. The strong coupling QED Hartree-Fock (SC-QED-HF) theory…
Electron correlation and higher-order relativistic effects are probed in the evaluation of scalar and tensor static electric dipole (E1) polarizabilities ($\alpha_d$) of several even- and odd-parity states in cesium (Cs) using the…
The proposed Electron-Ion Collider (EIC) will utilize high-luminosity high-energy electron+proton ($e+p$) and electron+nucleus ($e+A$) collisions to solve several fundamental questions including searching for gluon saturation and studying…
In collaborative filtering (CF), interaction function (IFC) plays the important role of capturing interactions among items and users. The most popular IFC is the inner product, which has been successfully used in low-rank matrix…
We show here that the Hamiltonian for an electronic system may be written exactly in terms of fluctuation operators that transition constituent fragments between internally correlated states, accounting rigorously for inter-fragment…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
The iterative qubit coupled cluster (iQCC) method is a systematic variational approach to solve the electronic structure problem on universal quantum computers. It is able to use arbitrarily shallow quantum circuits at expense of iterative…
This article surveys the physics of systems proximate to Mott insulators, and presents a classification using conventional and topological order parameters. This classification offers a valuable perspective on a variety of conducting…
We study the effects of higher-order electronic correlations in the systems with particle-hole excited states using a relativistic hybrid method that combines configuration interaction and linearized coupled-cluster approaches. We find the…
A new method to calculate spectroscopic properties of deformed nuclei is proposed: configuration interaction on top of projected density functional theory (CI-PDFT). The general concept of this approach is discussed in the framework of…