Related papers: Selected non-orthogonal configuration interaction …
We consider a class of models describing an ensemble of identical interacting agents subject to multiplicative noise. In the thermodynamic limit, these systems exhibit continuous and discontinuous phase transitions in a, generally,…
Quantum harmonic oscillators model a wide variety of phenomena ranging from electromagnetic fields to vibrations of atoms in molecules. Their excitations can be represented by bosons such as photons, single particles of light, or phonons,…
Polaritons have gained significant attention for the tantalizing possibility of modifying chemical properties and dynamics by coupling molecules to resonant cavity modes to create hybrid light-matter quantum states. Herein, we implement the…
Non-intrusive model reduction is a promising solution to system dynamics prediction, especially in cases where data are collected from experimental campaigns or proprietary software simulations. In this work, we present a method for…
Nonclassicality in composite quantum systems depicts several puzzling manifestations, with Einstein-Podolsky-Rosen entanglement, Schr\"odinger steering, and Bell nonlocality being the most celebrated ones. In addition to those, an…
We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each…
Out-of-time ordered correlators (OTOCs) help characterize the scrambling of quantum information and are usually studied in the context of nonintegrable systems. In this work, we compare the relaxation dynamics of OTOCs in interacting…
We demonstrate theoretically and experimentally that the nonlinear interaction between excitations whose harmonic energies coincide gives rise to a strong coupling that opens a new coherent ultrafast energy relaxation path. Instead of an…
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 2296 (2020)] for strongly correlated electrons is further…
Doubly occupied configuration interaction (DOCI), the exact diagonalization of the Hamiltonian in the paired (seniority zero) sector of the Hilbert space, is a combinatorial cost wave function that can be very efficiently approximated by…
The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an orthogonal $d$-band tight-binding model for iron with only two…
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 semistochastic heat-bath configuration interaction (SHCI) method is a selected configuration interaction plus perturbation theory method that has provided near-full configuration interaction (FCI) levels of accuracy for many systems…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
We present the symplectic no-core configuration interaction (SpNCCI) framework, in which the nuclear many-body problem is solved a symmetry-adapted basis that explicitly encodes approximate symmetries associated with nuclear collectivity…
An externally corrected coupled cluster (CC) method, where an adaptive configuration interaction (ACI) wave function provides the external cluster amplitudes, named ACI-CC, is presented. By exploiting the connection between configuration…
Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit.…
This work concerns control-oriented and structure-preserving learning of low-dimensional approximations of high-dimensional physical systems, with a focus on mechanical systems. We investigate the integration of neural autoencoders in model…
Sparsity is a ubiquitous feature of many real world signals such as natural images and neural spiking activities. Conventional compressed sensing utilizes sparsity to recover low dimensional signal structures in high ambient dimensions…