Related papers: Hyperfine coupling constants from internally contr…
We apply Projected Hartree-Fock theory (PHF) for approximating ground states of Heisenberg spin clusters. Spin-rotational, point-group and complex-conjugation symmetry are variationally restored from a broken-symmetry mean-field reference,…
A simple and commonly employed approximate technique with which one can examine spatially disordered systems when strong electronic correlations are present is based on the use of real-space unrestricted self-consistent Hartree-Fock wave…
Physics of high-$T_c$ superconducting cuprates is obscured by the effect of strong electronic correlations. One way to overcome the problem is to seek for an exact solution at least within the small cluster and expand it to the whole…
Computing superconducting properties starting from an exactly solvable model for a doped Mott insulator stands as a grand challenge. We have recently shown that this can be done starting from the Hatsugai-Kohmoto (HK) model which can be…
Contributions from high-order (non-perturbative triple and quadruple) cluster amplitudes to the dissociation energies, equilibrium distances, and vibrational constants for the ground states of van der Waals dimers Hg$_2$ and Cn$_2$ are…
We introduce an analytical framework to calculate the values of key observables in a strongly disordered discrete time crystal (DTC) without fitting parameter. The perturbatively obtained closed-form formulae show quantitative agreement…
Significant uncertainties exist in the measured amplitude of the angular two-point correlation function of galaxies at magnitudes $I\approx26$ and fainter. Published results from HST and ground-based galaxy catalogs seem to differ by as…
We use the coupled cluster method (CCM) to study the ground-state properties and lowest-lying triplet excited state of the spin-half {\it XXZ} antiferromagnet on the square lattice. The CCM is applied to it to high orders of approximation…
The properties of antiferromagnetic Heisenberg $S=\frac{1}{2}$ ladders with 2, 3, and 4 chains are expanded in the ratio of the intra- and interchain coupling constants. A simple mapping procedure is introduced to relate the 4 and 2-chain…
We report the analytical nuclear gradient theory for complete active space second-order perturbation theory (CASPT2) with imaginary shift, which is commonly used to avoid divergence of the perturbation expression. Our formulation is based…
[Background] Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multi-reference…
We study the numerical solution of a Cahn-Hilliard/Allen-Cahn system with strong coupling through state and gradient dependent non-diagonal mobility matrices. A fully discrete approximation scheme in space and time is proposed which…
A calculation of the one-loop self-energy and vacuum-polarization corrections to the hyperfine splitting of the 1s and 2s states in light H-like ions is carried out to all orders in the parameter Z \alpha. Using the known values for the Z…
Hamiltonian Truncation Methods are a useful numerical tool to study strongly coupled QFTs. In this work we present a new method to compute the exact corrections, at any order, in the Hamiltonian Truncation approach presented by Rychkov et…
We present a high order perturbation approach to quantitatively calculate spectral densities in three distinct steps starting from the model Hamiltonian and the observables of interest. The approach is based on the perturbative continuous…
The four-component relativistic Fock space coupled cluster method is used to describe the magnetic hyperfine interaction in low-lying electronic states of the KCs molecule. Both diagonal and off-diagonal matrix elements as functions of the…
We propose an algorithm for the computational homogenization of locally periodic hyperelastic structures undergoing large deformations due to external quasi-static loading. The algorithm performs clustering of macroscopic deformations into…
The variational inclusion of spin-orbit coupling in self-consistent field (SCF) calculations requires a generalised two-component framework, which permits the single-determinant wave function to completely break spin symmetry. The…
Although the H-formulation has proven to be one of the most versatile formulations used to accurately model superconductors in the finite element method, the use of vector dependent variables in non-conducting regions leads to unnecessarily…
Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF,…