Related papers: Accurate polarization within a unified Wannier fun…
We review the algebraic definition of the efficiency of a polarization modulation scheme, which is commonly adopted for solar and stellar spectro-polarimetry applications, and generalize it to allow distinct states of the modulation cycle…
Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, has emerged as the method of choice for the non-empirical prediction of the electronic structure of…
In 1991, Brenier proved a theorem that generalizes the polar decomposition for square matrices -- factored as PSD $\times$ unitary -- to any vector field $F:\mathbb{R}^d\rightarrow \mathbb{R}^d$. The theorem, known as the polar…
We introduce a diagrammatic quantum field formalism for the evaluation of normalized expectation values of operators, and suitable for systems with localized electrons. It is used to develop a convergent series expansion for the energy in…
Complex bands $\vec{k}^{\perp}(E)$ in a semiconductor crystal, along a general direction $\vec{n}$, can be computed by casting Schr\"odinger's equation as a generalized polynomial eigenvalue problem. When working with primitive lattice…
Within the Local Potential Approximation to Wilson's, or Polchinski's, exact renormalization group, and for general spacetime dimension, we construct a function, c, of the coupling constants; it has the property that (for unitary theories)…
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis…
The exact solution of the Dirac equation for fermions coupled to an external periodic chiral condensate (chiral spiral) is used to obtain the exact formula for the Wigner function (up to the quantum loop corrections). We find that the…
Dimensional regularization of Euclidean momentum space integrals is a highly successful technique in renormalization of quantum field theories. While it yields a straightforward algorithmic method, with which to evaluate diagrams beyond…
The modern theory of polarization allows for the determination of the macroscopic end charge of a truncated one-dimensional insulator, modulo the charge quantum $e$, from a knowledge of bulk properties alone. A more subtle problem is the…
To obtain a local description from highly accurate density functional theory codes that are based on modified plane wave bases, a transformation to a local orthonormal Wannier function basis is required. In order to do so while enforcing…
In this paper, we study functional approximations where we choose the so-called radial basis function method and more specifically, quasi-interpolation. From the various available approaches to the latter, we form new quasi-Lagrange…
A recently proposed Boltzmann local equilibrium Wigner function for massive spin-1/2 particles is generalized to the case of Fermi-Dirac statistics. The resulting formula ensures the correct normalization of the mean polarization vector and…
In this paper we investigate the principle of the generalised localisation for spectral expansions of the polyharmonic operator, which coincides with the multiple Fourier integrals summed over the domains corresponding to the surface levels…
We investigate the finite-temperature phase diagram of polar molecules confined in a quasi-two-dimensional geometry by a harmonic potential along the polarization axis. We employ Quantum Monte Carlo simulations to explore the strongly…
Maximally localized Wannier functions (MLWFs) are conventionally constructed by iteratively minimizing a spread functional over a high-dimensional gauge landscape. In this work, we present a non-variational constructive algorithm that…
We apply an improved version of Batalin-Fradkin-Tyutin (BFT) Hamiltonian method to the a=1 chiral Schwinger Model, which is much more nontrivial than the a>1.$ one. Furthermore, through the path integral quantization, we newly resolve 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 discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained…
Recent work introduced a unified framework for steerable and directional wavelets in two and three dimensions that ensures many desirable properties, such as a multi-scale structure, fast transforms, and a flexible angular localization. We…