Related papers: Higher dimensional Wannier functions of multi-para…
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…
We present a semi-automated method for obtaining an initial estimate of Wannier functions, designed to facilitate the construction of Wannier functions for describing low-energy effective models of solids, particularly those relevant to…
We consider the applicability of phase space Wannier functions" to electronic structure calculations. These generalized Wannier functions are analogous to localized plane waves and constitute a complete, orthonormal set which is…
We derive a "Wannier-Hubbard" model consisting of an array of overlapping atomic orbitals interacting via a local Coulomb interaction. Transforming to an orthogonal Wannier basis set, the resulting Hamiltonian displays long range hopping…
Two-dimensional transition metal dichalcogenides (TMDs) exist in two polymorphs, referred to as $1T$ and $1H$, depending on the coordination sphere of the transition metal atom. The broken octahedral and trigonal prismatic symmetries lead…
Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
A systematic method is presented for constructing effective Hamiltonians for general phonon-related structural transitions. The key feature is the application of group theoretical methods to identify the subspace in which the effective…
We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and…
We study ambiguities in the precise formulation of the Wheeler-DeWitt equation for the wavefunction of the Universe that arise due to different operator orderings in the quantum Hamiltonian. We first examine the simpler case of the…
We describe a robust method for determining Pipek-Mezey (PM) Wannier functions (WF), recently introduced by J\'onsson et al. (J. Chem. Theor. Chem. 2017, 13, 460), which provide some formal advantages over the more common Boys (also known…
We report density functional theory calculations for Mo$_3$S$_7$(dmit)$_3$. We derive an ab initio tight-binding model from overlaps of Wannier orbitals; finding a layered model with interlayer hopping terms $\sim3/4$ the size of the…
The Hamiltonian Mean Field (HMF) model describes particles on a ring interacting via a cosine interaction, or equivalently, rotors coupled by infinite-range XY interactions. Conceived as a generic statistical mechanical model for long-range…
Effective Hamiltonians for LaFeAsO and LaFePO are derived from the downfolding scheme based on first-principles calculations and provide insights for newly discovered superconductivity in the family of LnFeAsO$_{1-x}$F$_x$, Ln = La, Ce, Pr,…
We investigate the feasibility of analyzing deep inelastic structure functions in Hamiltonian formalism by combining the light-front BJL limit of high energy amplitudes and the Fock space (multi-parton) description of hadrons. This study is…
We use the resonant dipole-dipole interaction between Rydberg atoms and a periodic external microwave field to engineer XXZ spin Hamiltonians with tunable anisotropies. The atoms are placed in 1D and 2D arrays of optical tweezers, allowing…
We propose a quantum interferometric protocol that leverages spin-dependent spatial displacements to enable high-precision parameter estimation beyond classical limits. By inducing a unitary coupling between a particles spin degree of…
An ultracold gas of heteronuclear alkali dimer molecules with hyperfine structure loaded into a one-dimensional optical lattice is investigated. The \emph{Hyperfine Molecular Hubbard Hamiltonian} (HMHH), an effective low-energy lattice…
A method to calculate the crystal field parameters {\it ab initio} is proposed and applied to trivalent rare earth impurities in yttrium aluminate and to Tb$^{3+}$ ion in TbAlO$_3$. To determine crystal field parameters local Hamiltonian…