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The solvent-induced interactions (SII) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect, and the joint solvation interaction (JSI). The JSI quantifies the thermodynamic…
For the treatment of interacting electrons in crystal lattices approximations based on the picture of effective sites, coupled in a self-consistent fashion, have proven very useful. Particularly in the presence of strong local correlations,…
Finite-Hamiltonian impurity solvers provide direct real-frequency spectra and a natural route to enlarged impurity Hamiltonians, but their applicability is limited by the rapid Hilbert-space growth with the number of bath or other added…
A practical algorithm for many-electron systems based on the path-integral renormalization group (PIRG) method is proposed in the real-space finite-difference (RSFD) approach. The PIRG method, developed for investigating strongly correlated…
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model…
The adaptive perturbation method decomposes a Hamiltonian by the diagonal elements and non-diagonal elements of the Fock state. The diagonal elements of the Fock state are solvable but can contain the information about coupling constants.…
Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…
We employ \textit{ab initio} methods of quantum chemistry to investigate spin-1/2 fermions interacting via a two-body contact potential in a one-dimensional harmonic trap. The convergence of the total energy with the size of the…
We obtain an explicit expression for the multipoint energy correlations of a non solvable two-dimensional Ising models with nearest neighbor ferromagnetic interactions plus a weak finite range interaction of strength $\lambda$, in a scaling…
The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schr\"odinger equation within a finite orbital basis set, without relying on an expansion about a…
We discuss a method to solve models with long-range interactions in the microcanonical and canonical ensemble. The method closely follows the one introduced by Ellis, Physica D 133, 106 (1999), which uses large deviation techniques. We show…
We developed a semiclassical approximation method in combination with an adaptive moment estimation optimizer (SCA + ADAM) approach based on the PyTorch plus CUDA library on a the graphics processing unit (GPU). This method was employed to…
Background: Policy evaluation studies that assess how state-level policies affect health-related outcomes are foundational to health and social policy research. The relative ability of newer analytic methods to address confounding, a key…
We propose a short- and long-range corrected (SLC) hybrid scheme employing 100% Hartree-Fock (HF) exchange at both zero and infinite interelectronic distances, wherein three SLC hybrid density functionals with the D3 dispersion corrections…
We demonstrate that the Configuration Interaction (CI) Approximation recaptures essential features of the exact (Bethe Ansatz) solution to the 1D Hubbard model. As such, it provides valuable route for describing effects which go beyond…
Configuration-Interaction (CI) models are approximations to the electronic Schr\"odinger equation which are widely used for numerical electronic structure calculations in quantum chemistry. Based on our recent closed-form asymptotic results…
Self-consistent random phase approximation (RPA) approaches in the relativistic framework are applied to calculate the isospin symmetry-breaking corrections $\delta_c$ for the $0^+\to0^+$ superallowed transitions. It is found that the…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
The interplay of interactions and disorder is studied using the Anderson-Hubbard model within the typical medium dynamical cluster approximation. Treating the interacting, non-local cluster self-energy ($\Sigma_c[{\cal \tilde{G}}](i,j\neq…
The SiD Detector is one of two validated detector designs for the future International Linear Collider. SiD features a compact, cost-constrained design for precision Higgs couplings determination, and other measurements, and sensitivity to…