Related papers: Numerically Stable Resonating Hartree-Fock
The Hartree-Fock (HF) wave function, commonly used for approximating molecular ground states, becomes nonideal in open shell systems due to the inherent multi-configurational nature of the wave function, limiting accuracy in Quantum…
The crystalline structure of ground-state orthorhombic SrRuO$_3$ is reproduced by applying hybrid density functional theory scheme to the functionals based on the revised generalized-gradient approximations for solid-state calculations. The…
The work reported in this article presents a high-order, stable, and efficient Gegenbauer pseudospectral method to solve numerically a wide variety of mathematical models. The proposed numerical scheme exploits the stability and the…
Constraining the nuclear matter equation of state (EOS) beyond saturation density is a central goal of nuclear physics and astrophysics. While the relativistic Brueckner-Hartree-Fock (RBHF) theory, an \textit{ab initio,} non-perturbative…
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 novel perturbation method for the stabilization of unstable intermediate states of hysteresis loop (i.e. S-shaped curve) is proposed. This method only needs output signals of the system to construct the perturbation form without…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoretical chemistry. Recently, higher energy stationary states of…
The multi-configuration Dirac-Hartree-Fock method was employed to calculate the total and excitation energies, oscillator strengths and hyperfine structure constants for low-lying levels of Sm I. In the first-order perturbation…
This paper investigates numerical methods for approximating the ground state of Bose--Einstein condensates (BECs) by introducing two relaxed formulations of the Gross--Pitaevskii energy functional. These formulations achieve first- and…
We study the excitation of spatial patterns by resonant, multi-frequency forcing in systems undergoing a Hopf bifurcation to spatially homogeneous oscillations. Using weakly nonlinear analysis we show that for small amplitudes only stripe…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
We establish the Hatsugai-Kohmoto model as a stable quartic fixed point (distinct from Wilson-Fisher) by computing the $\beta-$function in the presence of perturbing local interactions. In vicinity of the half-filled doped Mott state, the…
For problems of time-harmonic scattering by polygonal obstacles, embedding formulae provide a useful means of computing the far-field coefficient induced by any incident plane wave, given the far-field coefficient of a relatively small set…
We show that, in certain circumstances, exact excitation energies appear as locally site-independent (or flat) modes if one records the excitation spectrum of the effective Hamiltonian while sweeping through the lattice in the variational…
We introduce an electronic structure approach for spin symmetry breaking and restoration from the mean-field level. The spin-projected constrained-unrestricted Hartree-Fock (SPcUHF) method restores the broken spin symmetry inherent in…
State estimation of nonlinear dynamical systems has long aimed to balance accuracy, computational efficiency, robustness, and reliability. The rapid evolution of various industries has amplified the demand for estimation frameworks that…
We study the behavior of Hartree-Fock (HF) solutions in the vicinity of conical intersections. These are here understood as regions of a molecular potential energy surface characterized by degenerate or nearly-degenerate eigenfunctions with…
We investigate the computation of stable fracture paths in brittle thin films using one-dimensional damage models with an elastic foundation. The underlying variational formulation is non-convex, making the evolution path sensitive to…
In this paper, we consider the problem of computing the nearest stable matrix to an unstable one. We propose new algorithms to solve this problem based on a reformulation using linear dissipative Hamiltonian systems: we show that a matrix…