Related papers: Full self-consistency in Fermi-orbital self-intera…
Using finite basis sets, it is shown how to construct a local Hamiltonian, such that one of its infinitely many degenerate eigenfunctions is the ground state full configuration interaction (FCI) wave function in that basis set. Formally,…
In this paper, we propose a mass conservative semi-Lagrangian finite difference scheme for multi-dimensional problems without dimensional splitting. The semi-Lagrangian scheme, based on tracing characteristics backward in time from grid…
We show that Jastrow-Slater wave functions, in which a density-density Jastrow factor is applied onto an uncorrelated fermionic state, may possess long-range order even when all symmetries are preserved in the wave function. This fact is…
(Revised, with postscript figures appended, corrections and added comments.) We develop and describe new approaches to the problem of interacting Fermions in spatial dimensions greater than one. These approaches are based on generalizations…
This article presents a Galerkin projection-based reduced-order modelling (ROM) approach for segregated fluid-structure interaction (FSI) problems, formulated within an Arbitrary Lagrangian Eulerian (ALE) framework at low Reynolds numbers…
We present a new "collisional grooming" algorithm that enables us to model images of debris disks where the collision time is less than the Poynting Robertson time for the dominant grain size. Our algorithm uses the output of a…
The Density of electronic States (DoS) of a two--dimensional square lattice with substitutional impurities is calculated in the presence of short--range electron--electron interactions. In the middle of the energy band, the Bragg…
We implement the numerical method of summing Green function diagrams on the Matsubara frequency axis for the fluctuation exchange (FLEX) approximation. Our method has previously been applied to the attractive Hubbard model for low density.…
Two-component Fermi gases with tunable repulsive or attractive interactions inside quasi-one-dimensional (Q1D) harmonic wells may soon become the cleanest laboratory realizations of strongly correlated Luttiger and Luther-Emery liquids…
We revisit the problem of unphysical charge density delocalization/fractionalization induced by the self-interaction error of common approximate Kohn-Sham Density Functional Theory functionals on simulation of small to medium-size proteins…
Inspired by the reconstituted similarity renormalization group method, the reconstituted Foldy-Wouthuysen (FW) transformation is proposed. Applied to the Dirac equation in the covariant density functional theory, the reconstituted FW…
Fast Fourier Transform based phase screen simulations give accurate results only when the screen size ($G$) is much larger than the outer scale parameter ($L_0$). Otherwise, they fall short in correctly predicting both the low and high…
A conceptual difficulty in formulating the density functional theory of the fractional quantum Hall effect is that while in the standard approach the Kohn-Sham orbitals are either fully occupied or unoccupied, the physics of the fractional…
We extend the post-processing finite-size (FS) correction method, developed by Kwee, Zhang, and Krakauer [Phys. Rev. Lett. 100, 126404 (2008)], to spin polarized systems. The method estimates the FS effects in many-body electronic structure…
A two-dimensional dipolar Fermi gas in harmonic trap under rotation is studied by solving "ab initio" Kohn-Sham equations. The physical parameters used match those of ultracold gas of fermionic $^{23}Na^{40}K$ molecules, a prototype system…
We introduce 1-RDMFT in the canonical ensemble and then proceed to approximate the interacting ensemble by a non-interacting ensemble that maximizes the entropy, independently of temperature. Bosonic and Fermionic Sinkhorn algorithms are…
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…
It is well known that the self-consistent field (SCF) iteration for solving the Kohn-Sham (KS) equation often fails to converge, yet there is no clear explanation. In this paper, we investigate the SCF iteration from the perspective of…
We study the Kohn-Luttinger effect in a two-dimensional (2D) nested Fermion liquid with a repulsive interaction via the renormalization group method and identify the resulting order parameter symmetry. Using the band structure of the 2D…
Efficient frequency-domain Full Waveform Inversion (FWI) of long-offset/wide-azimuth node data can be designed with a few discrete frequencies. However, 3D frequency-domain seismic modeling remains challenging since it requires solving a…