Related papers: A Wannier-function-based ab initio Hartree-Fock st…
Spin-projected Hartree-Fock is introduced as a particle-hole excitation ansatz over a symmetry-adapted reference determinant. Remarkably, this expansion has an analytic expression that we were able to decipher. While the form of the…
Most {\em ab initio} calculations on fullerene molecules have been carried out based on the paradigm of the H\"uckel model. This is consistent with the restricted nature of the independent-particle model underlying such calculations, even…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
Pulay terms arise in the Hellman-Feynman forces in electronic structure calculations when one employs a basis set made of localized orbitals that move with their host atoms. If the total energy of the system depends on a subspace population…
We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band…
This paper introduces and analyses the new grid-based tensor approach to approximate solution of the elliptic eigenvalue problem for the 3D lattice-structured systems. We consider the linearized Hartree-Fock equation over a spatial…
Various orbital-dependent exchange-only potentials are studied which exhibit correct long-range asymptotic behaviour. We present the first application of these potentials for polymers and by one of these potentials for molecules. Kohn-Sham…
We have developed a theory of polymer entanglement using an extended Cahn-Hilliard functional, with two extra terms. One is a nonlocal attractive term, operating over mesoscales, which is interpreted as giving rise to entanglement, and the…
We study the motion of a compressible heat-conducting fluid in three dimensions interacting with a non-linear flexible shell. The fluid is described by the full Navier--Stokes--Fourier system. The shell constitutes an unknown part of the…
We study a highly imbalanced Fermi gas in a one-dimensional optical lattice from the polaronic point of view. The time-evolving block decimationg algorithm is used to calculate the ground state and dynamics of the system. We find…
The Su-Schrieffer-Heeger model of polyacetylene is a paradigmatic Hamiltonian exhibiting non-trivial edge states. By using Floquet theory we study how the spectrum of this one-dimensional topological insulator is affected by a…
Polaritonic crystals (PoCs) have experienced significant advancements through involving hyperbolic polaritons in anisotropic materials such as $\alpha$-MoO$_{\rm 3}$, offering a promising approach for nanoscale light control and improved…
We demonstrate that unrestricted Hartree-Fock theory applied to electrons in a uniform potential has stable Wigner crystal solutions for $r_s \geq 1.44$ in two dimensions and $r_s \geq 4.5$ in three dimensions. The correlation energies of…
We present a self-consistent analytic theory of the intra-layer and inter-layer pair correlation functions in electron-electron and electron-hole fluid bilayer systems. Our approach involves the solution of a zero-energy scattering…
The electronic structure of materials is fundamentally governed by their crystal symmetry. While most research on two-dimensional materials has focused on hexagonal lattices, such as graphene, hexagonal boron nitride, and transition metal…
A new method is presented to reconstruct the potential of a quantum mechanical many-body system from observational data, combining a nonparametric Bayesian approach with a Hartree-Fock approximation. A priori information is implemented as a…
We investigate in detail the $\nu=+1$ displacement-field-tuned interacting phase diagram of $L=3,4,5,6,7$ layer rhombohedral graphene aligned to hBN (R$L$G/hBN). Our calculations account for the 3D nature of the Coulomb interaction, the…
We develop a new method of implementing the Hartree-Fock calculations. A class of Gaussian bases is assumed, which includes the Kamimura-Gauss basis-set as well as the set equivalent to the harmonic-oscillator basis-set. By using the…
We present a systematic study of the correlation-induced corrections to the electronic band structure of zinc-blende BN. Our investigation employs an ab initio wave-function-based local Hamiltonian formalism which offers a rigorous approach…
Hamiltonian tridiagonal matrices characterized by multi-fractal spectral measures in the family of Iterated Function Systems can be constructed by a recursive technique here described. We prove that these Hamiltonians are almost-periodic.…