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A uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional (DF) approximations are considered. The unitary…
We use a numerical algorithm on the Lie group of rotation matrices to obtain rotated constellations for Rayleigh fading channels. Our approach minimizes the union bound for the pairwise error probability to produce rotations optimized for a…
The role of hexadecapole correlations in the lowest superdeformed band of $^{194}$Hg is studied by self consistent mean field methods. The generator coordinate method with particle number projection has been applied using Hartree-Fock wave…
We derive a spin-orbital Hamiltonian for a triangular lattice of e_g orbital degenerate (Ni^{3+}) transition metal ions interacting via 90 degree superexchange involving (O^{2-}) anions, taking into account the on-site Coulomb interactions…
We present a generalization of the variational principle that is compatible with any Hamiltonian eigenstate that can be specified uniquely by a list of properties. This variational principle appears to be compatible with a wide range of…
We have analyzed the magnetic interactions of a five orbital model for iron superconductors treated both within Hartree-Fock and Heisenberg approximations. We have found that the exchange constants depend non-trivially on the Fe-As-Fe angle…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
We propose a simple iterative algorithm to construct the optimal multi-configuration approximation of an $N$-fermion wave function. That is, $M\geq N $ single-particle orbitals are sought iteratively so that the projection of the given wave…
A new approach, motivated by Fock space localization, for constructing a reduced many-particle Hilbert space is proposed and tested. The self-consistent Hartree-Fock (SCHF) approach is used to obtain a single-electron basis from which the…
The Hartree-Fock approximation for bosons employs variational wave functions that are a combination of permanents. These are bosonic counterpart of the fermionic Slater determinants, but with the significant distinction that the…
As the search continues for useful applications of noisy intermediate scale quantum devices, variational simulations of fermionic systems remain one of the most promising directions. Here, we perform a series of quantum simulations of…
Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin…
Deformed and spherical even-even nuclei are studied using a finite range simple effective interaction within the Hartree-Fock-Bogoliubov mean field approach. Different parameter sets of the interaction, corresponding to different…
The Peierls-Yoccoz projection method is used to study the motion of a relativistic system of nucleons interacting with sigma and omega mesons. The nuclear system is described in a mean-field Hartree approach, including explicitly the meson…
A general method to construct free quantum fields for massive particles of arbitrary definite spin in a canonical Hamiltonian framework is presented. The main idea of the method is as follows: a multicomponent Klein-Gordon field that…
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of the transcorrelated…
We present a configuration interaction method optimized for Fock-Darwin states of two-dimensional quantum dots with an axially symmetric, parabolic confinement potential subject to a perpendicular magnetic field. The optimization explicitly…
We propose to perform mean-field variational inference (MFVI) in a rotated coordinate system that reduces correlations between variables. The rotation is determined by principal component analysis (PCA) of a cross-covariance matrix…
The mean-field theory with the use of the slave-boson functional method is generalized to take account of the spin- and orbital-ordered state in the doubly degenerate Hubbard model. Some numerical calculations are presented of the…
The traditional approach to analyzing mean motion resonances is through canonical perturbation theory. While this is a powerful method, its generality leads to complicated combinations of variables that are challenging to interpret and…