Related papers: Analytical Nuclear Gradients for State-Averaged Co…
We propose quantum-selected configuration interaction (QSCI), a class of hybrid quantum-classical algorithms for calculating the ground- and excited-state energies of many-electron Hamiltonians on noisy quantum devices. Suppose that an…
We introduce natural transition geminals as a means to qualitatively understand a transition where double excitations are important. The first two $A_{1}$ singlet states of the CH cation are used as an initial example. We calculate these…
In a systematic search for the QCD critical point in nuclear collisions, at the CERN SPS, it was found that intermittency measurements in the freeze-out state of central Si+Si collisions, at the maximum SPS energy, provide us with an…
In semiconductor quantum dots, the electron hyperfine interaction with the nuclear spin bath is the leading source of spin decoherence at cryogenic temperature. Using high-resolution two-color differential transmission spectroscopy, we…
The selection of a balanced active space is a critical step in multi-reference quantum chemistry calculations, particularly for systems with strong electron correlation. Likewise, active space selection is a key to unlock the potential of…
We investigate five different models to reconstruct the 3D $\gamma$-ray hit coordinates in five large \lacls monolithic crystals optically coupled to pixelated silicon photomultipliers. These scintillators have a base surface of 50 $\times$…
Hylleraas-Configuration Interaction (Hy-CI) calculations on the ground $1^1$S state of helium atom are presented using s-, p-, d-, and f-Slater orbitals of both real and complex form. Techniques of construction of adapted configurations,…
The deployment of reconfigurable intelligent surfaces (RISs) in a communication system provides control over the propagation environment, which facilitates the augmentation of a multitude of communication objectives. As these performance…
We find that for simple metal clusters a single-electron description of the ground state employing self-interaction correction (SIC) in the framework of local-density approximation strongly contaminates the high energy photoionization cross…
We report on a search for coherent elastic neutrino--nucleus scattering (CE$\nu$NS) using cryogenic sapphire (Al$_2$O$_3$) detectors deployed at the Mitchell Institute Neutrino Experiment at Reactor (MINER), located near the…
In this paper, we utilize stochastic optimization to reduce the space complexity of convex composite optimization with a nuclear norm regularizer, where the variable is a matrix of size $m \times n$. By constructing a low-rank estimate of…
Pairing correlations in nuclei play a decisive role in determining nuclear drip-lines, binding energies, and many collective properties. In this work a new Configuration-Space Monte-Carlo (CSMC) method for treating nuclear pairing…
In this paper we consider finding an approximate second-order stationary point (SOSP) of general nonconvex conic optimization that minimizes a twice differentiable function subject to nonlinear equality constraints and also a convex conic…
We present an algorithm that efficiently computes nearly-optimal solutions to a class of combinatorial reconfiguration problems on weighted, undirected graphs. Inspired by societally relevant applications in networked infrastructure…
Brain tumors remain among the most lethal human diseases, where early detection and accurate classification are critical for effective diagnosis and treatment planning. Although deep learning-based computer-aided diagnostic (CADx) systems…
We present a new parton model approach for nuclear collisions at RHIC energies (and beyond). It is a selfconsistent treatment, using the same formalism for calculating cross sections like the total and the inelastic one and, on the other…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
The cross section for coherent elastic neutrino-nucleus scattering (CE$\nu$NS) depends on the response of the target nucleus to the external current, in the Standard Model (SM) mediated by the exchange of a $Z$ boson. This is typically…
We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the…
In electronic structure theory, the availability of analytical derivative is one of the desired features for a method to be useful in practical applications, as it allows for geometry optimization as well as computation of molecular…