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We extend the existing idea of "cellular poset", introduce a collection of "cellular methods" for the computation of homology of intersection lattice of a complicated subspace arrangement, and for the computation of multiplicative structure…
Single-site dynamical mean field theory is used to determine the magnetic and orbital-ordering phase diagram for a model of electrons moving on a lattice with three orbital states per site and with the fully rotationally invariant…
We will analyze the itinerant model for ferromagnetism with both single-site and two-site electron correlations. We will include band degeneration into the model. This will allow us to consider the on-site exchange interactions in the…
Simplified Hartree-Fock computations are carried out on the atoms He through Ne, using orthonormalized basis functions for the 1s, 2s and 2p orbitals dependent on three parameters. Using Mathematica with the new Apple M1 chip, computations…
Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap…
In this letter we study the Haldane model with on-site repulsive interactions at half-filling. We show that the mean-field Hamiltonian with magnetic order effectively modifies parameters in the Haldane Hamiltonian, such as sublattice energy…
Our previously developed Constrained-Pairing Mean-Field Theory (CPMFT) is shown to map onto an Unrestricted Hartree-Fock (UHF) type method if one imposes a corresponding pair constraint to the correlation problem that forces occupation…
This work focuses on minimum-time low-thrust orbit transfers from a prescribed low Earth orbit to a specified low lunar orbit. The well-established indirect formulation of minimum-time orbit transfers is extended to a multibody dynamical…
The canonical reduction algorithm is applied to Maxwell and Yang-Mills equations considered as Hamiltonian systems on some fiber bundles with symplectic and connection structures. The minimum interaction principle proved to have geometric…
Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building blocks of quantitative descriptions of the electronic…
An ab initio Hartree-Fock approach aimed at directly obtaining the localized orthogonal orbitals (Wannier functions) of a crystalline insulator is described in detail. The method is used to perform all-electron calculations on the ground…
We present the result of the spin-orbit interaction Hamiltonian for binary systems of rotating compact objects with generic spins, up to NNNLO corrections within the post-Newtonian expansion. The calculation is performed by employing the…
Orbital magnetization is known empirically to play an important role in several magnetic phenomena, such as permanent magnetism and ferromagnetic superconductivity. Within the recently developed ''modern theory of orbital magnetization'',…
We investigate a two-orbital Anderson lattice model with Ising orbital intersite exchange interactions by means of dynamical mean field theory combined with the static mean field approximation of the intersite orbital interactions. Focusing…
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of one and two-dimensional periodicity. As in most molecular codes, Gaussian type orbitals are…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…
We consider the dynamics of a large system of N interacting bosons in the mean-field regime where the interaction is of order 1/N. We prove that the fluctuations around the nonlinear Hartree state are generated by an effective quadratic…
A translationally invariant formulation of the Hartree-Fock (HF) $\Gamma$-point approximation is presented. This formulation is achieved through introduction of the Minimum Image Convention (MIC) at the level of primitive two-electron…
The multitude of excitations of the fractional quantum Hall state are very accurately understood, microscopically, as excitations of composite fermions across their Landau-like $\Lambda$ levels. In particular, the dispersion of the…
{Full three dimensional static and dynamic mean field calculations using collocation basis splines with a Skyrme type Hamiltonian are described. This program is developed to address the difficult theoretical challenges offered by exotic…