Related papers: Symmetry-adapted closest Wannier modeling based on…
The orbital basis is natural when one needs to calculate the effect of local interactions or to unravel the role of orbital physics in the response to external probes. In systems with nonsymmorphic point groups, such as the iron-based…
We propose a fundamental setup for the realization of spontaneous symmetry breaking (SSB) and spontaneous antisymmetry breaking (SASB) in the framework of the nonlinear Schroedinger equation with the self-attractive and repulsive cubic…
We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm…
Matching promises transparent causal inferences for observational data, making it an intuitive approach for many applications. In practice, however, standard matching methods often perform poorly compared to modern approaches such as…
Common to many analysis pipelines in lattice gauge theory and the broader scientific discipline is the need to fit a semi-parametric model to data. We propose a fit method that utilizes a radial basis function network to approximate the…
Exploiting inherent symmetries is a common and effective approach to speed up the simulation of quantum systems. However, efficiently accounting for non-Abelian symmetries, such as the $SU(2)$ total-spin symmetry, remains a major challenge.…
We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal…
We discuss the construction of low-energy tight-binding Hamiltonians for condensed matter systems with a strong coupling to the quantum electromagnetic field. Such Hamiltonians can be obtained by projecting the continuum theory on a given…
We develop a comprehensive theory for the effective dynamics of Bloch electrons based on symmetry. We begin with a scheme to systematically derive the irreducible representations (IRs) characterizing the Bloch functions. Starting from a…
We derive an {\em ab initio} $\pi$-band tight-binding model for $AB$ stacked bilayer graphene based on maximally localized Wannier wave functions (MLWFs) centered on the carbon sites, finding that both intralayer and interlayer hopping is…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
We consider the general Three-Higgs Doublet Model (3HDM) and identify all limits that lead to exact SM alignment. After discussing the underlying symmetries that can naturally enforce such an alignment, we focus on the most economic…
In pursuit of a minimal basis for systems with non-ideal bond angles, in this work we try to pinpoint the exact orientation of the major overlapping orbitals along the nearest neighbouring coordination segments in a given system such that…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
We tensorize the Faber spline system from [14] to prove sequence space isomorphisms for multivariate function spaces with higher mixed regularity. The respective basis coefficients are local linear combinations of discrete function values…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
The finite-basis, pair formulation of the Spectral Theory of chemical bonding is briefly surveyed. Solutions of the Born-Oppenheimer polyatomic Hamiltonian totally antisymmetric in electron exchange are obtained from diagonalization of an…
We present a rapidly convergent scheme for computing globally optimal Wannier functions of isolated single bands for matrix models in two dimensions. The scheme proceeds first by constructing provably exponentially localized Wannier…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
Quantum simulations of many-body systems offer novel methods for probing the dynamics of the Standard Model and its constituent gauge theories. Extracting low-energy predictions from such simulations rely on formulating…