Related papers: Scheme for generalized maximally localized Wannier…
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…
Many-body Hamiltonians obtained from first principles generally include all possible non-local interactions. But in dynamical mean field theory the non-local interactions are ignored, and only the effects of the local interactions are taken…
We use maximally localized Wannier functions to construct tight-binding (TB) parameterizations for the e_g bands of LaMnO_3 based on first principles electronic structure calculations. We compare two different ways to represent the relevant…
We obtain exact solutions of the one-dimensional Schrodinger equation for some families of associated Lame potentials with arbitrary energy through a suitable ansatz, which may be appropriately extended for other such a families. The…
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…
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…
The Wigner functions on the one dimensional lattice are studied. Contrary to the previous claim in literature, Wigner functions exist on the lattice with any number of sites, whether it is even or odd. There are infinitely many solutions…
An algorithm capable of finding a likely global optimum (minimum) and a set of sub-optimal points for arbitrary generic functions of several variables is presented. The algorithm is designed to deal even with functions of complex behavior,…
In this note we demonstrate that locally optimal functional quantizers for probability distributions on a Banach space lying in the support of $P$ behave exactly like globally optimal functional quantizers in terms of…
The momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations, these derivatives are obtained via Wannier…
We consider the optimization of pairwise objective functions, i.e., objective functions of the form $H(\mathbf{x}) = H(x_1,\ldots,x_N) = \sum_{1\leq i<j \leq N} H_{ij}(x_i,x_j)$ for $x_i$ in some continuous state spaces $\mathcal{X}_i$.…
Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical excitations and electronic stopping. Within RT-TDDFT…
We present an updated version of a general-purpose collective coordinate model that aims to fully map out the dynamics of a single scalar field in (1+1)-dimensions. This is achieved by a procedure that we call a `mechanization': we reduce…
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…
We present an approach for evaluating Wannier functions, offering an alternative perspective on their role in many-body systems. Unlike traditional methods, such as the maximally localized Wannier functions approach, which focuses on…
The optical analogues of Bloch oscillations and their associated Wannier-Stark ladders have been recently analyzed. In this paper we propose an elastic realization of these ladders, employing for this purpose the torsional vibrations of…
We prove a Wegner estimate for alloy type models merely assuming that the single site potential is lower bounded by a characteristic function of a thick set, that is a particular set of positive measure. The proof is based on two…
With its monoelemental composition, various crystalline forms and an inherently strong spin-orbit coupling, bismuth has been regarded as an ideal prototype material to expand our understanding of topological electronic structures. In…
This paper presents a new approach for the optimization of GARCH parameters estimation. Firstly, we propose a method for the localization of the maximum. Thereafter, using the methods of least squares, we make a local approximation for the…
The popularity of Bayesian optimization methods for efficient exploration of parameter spaces has lead to a series of papers applying Gaussian processes as surrogates in the optimization of functions. However, most proposed approaches only…