Related papers: Approximating Maximally Localized Wannier Function…
Kernel-based methods in Numerical Analysis have the advantage of yielding optimal recovery processes in the "native" Hilbert space $\calh$ in which they are reproducing. Continuous kernels on compact domains have an expansion into…
Eigenmaps are important in analysis, geometry, and machine learning, especially in nonlinear dimension reduction. Approximation of the eigenmaps of a Laplace operator depends crucially on the scaling parameter $\epsilon$. If $\epsilon$ is…
The theory for the generation of Wannier functions within the generalized Pipek--Mezey approach [Lehtola, S.; J\'onsson, H. J. Chem. Theory Comput. 2014, 10, 642] is presented and an implementation thereof is described. Results are…
We consider the minimization or maximization of the $J$th largest eigenvalue of an analytic and Hermitian matrix-valued function, and build on Mengi et al. (2014, SIAM J. Matrix Anal. Appl., 35, 699-724). This work addresses the setting…
We consider the problem of minimizing a difference of (smooth) convex functions over a compact convex feasible region $P$, i.e., $\min_{x \in P} f(x) - g(x)$, with smooth $f$ and Lipschitz continuous $g$. This computational study builds…
A new method of solution to the local spin density approximation to the electronic Schr\"{o}dinger equation is presented. The method is based on an efficient, parallel, adaptive multigrid eigenvalue solver. It is shown that adaptivity is…
In this thesis, we construct an approximate series solution of the Wigner equation in terms of Airy functions, which are semiclassically concentrated on certain Lagrangian curves in two-dimensional phase space. These curves are defined by…
In \cite{Lee:2006:schrod-converg}, when the spatial variable $x$ is localized, Lee observed that the Schr\"odinger maximal operator $e^{it\Delta}f(x)$ enjoys certain localization property in $t$ for frequency localized functions. In this…
Spectral polynomial approximation of smooth functions allows real-time manipulation of and computation with them, as in the Chebfun system. Extension of the technique to two-dimensional and three-dimensional functions on hyperrectangles has…
We show some new local smoothing estimates of the fractional Schr\"odinger equations with initial data in $\alpha$-modulation spaces via decoupling inequalities. Furthermore, our necessary conditions show that the local smoothing estimates…
We consider an iterative eigensolver for Schr\"odinger equations that constructs low-rank approximations of eigenfunctions with accuracy-adapted ranks, with particular focus on fermionic Schr\"odinger equations in second-quantized form and…
The approximation properties of the finite element method can often be substantially improved by choosing smooth high-order basis functions. It is extremely difficult to devise such basis functions for partitions consisting of arbitrarily…
Multivariate quasi-projection operators $Q_j(f,\varphi, \widetilde{\varphi})$, associated with a function $\varphi$ and a distribution/function $\widetilde{\varphi}$, are considered. The function $\varphi$ is supposed to satisfy the…
We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs posses improved symmetry and…
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can…
For compact self-adjoint operators in Hilbert spaces, two algorithms are proposed to provide fully computable a posteriori error estimate for eigenfunction approximation. Both algorithms apply well to the case of tight clusters and multiple…
We present a theoretical method for calculating optical absorption spectra based on maximally localized Wannier functions, which is suitable for large periodic systems. For this purpose, we calculate the exciton Hamiltonian, which…
The present paper is devoted to new, improved bounds for the eigenfunctions of random operators in the localized regime. We prove that, in the localized regime with good probability, each eigenfunction is exponentially decaying outside a…
Approximations by Trefftz functions are rapidly gaining popularity in the numerical solution of boundary value problems of mathematical physics. By definition, these functions satisfy locally, in weak form, the underlying differential…
The semilinear space-time fractional Schr\"odinger equation is considered. First, we give the explicit form for the fundamental solutions by using the Fox $H$-functions in order to to establish some $L^s$ decay estimates. After that, we…