Related papers: H-wave -- A Python package for the Hartree-Fock ap…
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…
Recalling that the rotating wave approximation (RWA) is only valid in the weak coupling regimes, the purpose of this paper is to study the Hamiltonian dynamics describing the full quantum mechanical approach of the interaction between…
Developing theoretical understanding of complex reactions and processes at interfaces requires using methods that go beyond semilocal density functional theory to accurately describe the interactions between solvent, reactants and…
We study a two-dimensional electron system in a magnetic field with a fermion hardcore interaction and without disorder. Projecting the Hamiltonian onto the n-th Landau level, we show that the Hartree-Fock theory is exact in the limit n…
The self-consistent random phase approximation (RPA) based on a correlated realistic nucleon-nucleon interaction is used to evaluate correlation energies in closed-shell nuclei beyond the Hartree-Fock level. The relevance of contributions…
We introduce a systematically improvable family of variational wave functions for the simulation of strongly correlated fermionic systems. This family consists of Slater determinants in an augmented Hilbert space involving "hidden"…
We study the spectra of the molecular orbital Hessian (stability matrix) and random-phase approximation Hamiltonian of broken-symmetry Hartree-Fock solutions, focusing on zero eigenvalue modes. After all negative eigenvalues are removed…
Mapping spins to fermions via the Jordan-Wigner (JW) transformation can render mean-field (Hartree-Fock, HF) descriptions effective for strongly correlated spin systems. As established in recent work, the application of such approaches is…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
We use the Hartree-Fock method to study an interacting one-dimensional electron system on a finite wire, partially depleted at the center by a smooth potential barrier. A uniform one-Tesla Zeeman field is applied throughout the system. We…
In this work, we present a parallel, fully-distributed finite element numerical framework to simulate the low-frequency electromagnetic response of superconducting devices, which allows to efficiently exploit HPC platforms. We select the…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
We show how to construct an effective Hamiltonian whose dimension scales linearly with system size, and whose eigenvalues systematically approximate the excitation energies of GW theory. This is achieved by rigorously expanding the…
The Quasi-harmonic Approximation (QHA) is a widely used method for calculating the temperature dependence of lattice parameters and the thermal expansion coefficients from first principles. However, applying QHA to anisotropic systems…
Phonon-based approaches and molecular dynamics are widely established methods for gaining access to a temperature-dependent description of material properties. However, when a compound's phase space is vast, density-functional-theory-backed…
This paper presents a renormalization approach to many-particle systems. By starting from a bare Hamiltonian ${\cal H}= {\cal H}_0 +{\cal H}_1$ with an unperturbed part ${\cal H}_0$ and a perturbation ${\cal H}_1$,we define an effective…
We extend the capabilities of correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem by implementing the analytical atomic forces within the random phase approximation (RPA), in the context of plane…
In view of the difficulty in calculating the atomic structure parameters of high-$Z$ elements, the HFR (Hartree-Fock with relativistic corrections) theory in combination with the ridge regression (RR) algorithm rather than the Cowan code's…
We show that the standard textbook description of (restricted) Hartree--Fock theory for (Fermi) Hubbard-like models is in need of an update, and we present such an update allowing us to correct basic and established results in the condensed…
The rather elusive High-Frequency Quasi-Periodic Oscillations(HFQPO) observed in the X-ray lightcurve of black holes have been seen in a wide range of frequencies, even within one source. It is also notable to have been detected in "pairs"…