Related papers: Partly Occupied Wannier Functions
We introduce the parafermionic truncated Wigner approximation ($p$TWA), a semiclassical phase-space framework for simulating the nonequilibrium dynamics of lattice systems with fractional exchange statistics. The method extends truncated…
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…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…
In tensor completion, the latent nuclear norm is commonly used to induce low-rank structure, while substantially failing to capture the global information due to the utilization of unbalanced unfolding scheme. To overcome this drawback, a…
Background: Windowed Fourier decompositions (WFD) are widely used in measuring stationary and non-stationary spectral phenomena and in describing pairwise relationships among multiple signals. Although a variety of WFDs see frequent…
We study power boundedness and related properties such as mean ergodicity for (weighted) composition operators on function spaces defined by local properties. As a main application of our general approach we characterize when (weighted)…
The one-dimensional Hubbard model at half-filling is studied in the framework of the Composite Operator Method using a static approximation. A solution characterized by strong antiferromagnetic correlations and a gap for any nonzero on-site…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…
During the last decade, ab initio methods to calculate electronic structure of materials based on hybrid functionals are increasingly becoming widely popular. In this Letter, we show that, in the case of small gap transition metal oxides,…
We propose a generalized composite fermion (CF) theory for fractional Chern insulators (FCIs) by adapting the quantum mechanics approach of CFs. The theoretical framework naturally produces an effective CF Hamiltonian and a wavefunction…
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…
A universal feature of topological insulators is that they cannot be adiabatically connected to an atomic limit, where individual lattice sites are completely decoupled. This property is intimately related to a topological obstruction to…
With the increasingly new ultra wide-band applications, antenna researchers face huge challenges in designing novel operational geometries. Mono-pole and quasi-mono-pole antennas are seen to be the most compact and easily incorporate able…
We propose a greedy algorithm for the compression of Wannier functions into Gaussian-polynomials orbitals. The so-obtained compressed Wannier functions can be stored in a very compact form, and can be used to efficiently parameterize…
In this article, we propose the fractional weak adversarial networks (f-WANs) for the stationary fractional advection dispersion equations (FADE) based on their weak formulas. This enables us to handle less regular solutions for the…
Projection-based embedding offers a simple framework for embedding correlated wavefunction methods in density functional theory. Partitioning between the correlated wavefunction and density functional subsystems is performed in the space of…
We present a reduced density operator for electronically open molecules by explicitly averaging over the environmental degrees of freedom of the composite Hamiltonian. Specifically, we include the particle-number non-conserving…
Functionals that explicitly depend on occupied, unoccupied, or fractionally-occupied orbitals are rigorously formalized using Clifford algebras, and a variational principle is established that facilitates orbital (and occupation)…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…