Related papers: Symmetry Conserving Maximally Projected Wannier Fu…
The GW approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient GW approach that calculates central…
Smoothed particle hydrodynamics (SPH) is positioned as having ideal conservation properties. When properly implemented, conservation of total mass, energy, and both linear and angular momentum is guaranteed exactly, up to machine precision.…
Motivated by comparing the convergence behavior of Gegenbauer projections and best approximations, we study the optimal rate of convergence for Gegenbauer projections in the maximum norm. We show that the rate of convergence of Gegenbauer…
We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure…
We propose a numerical method using the discrete variable representation (DVR) for constructing real-valued Wannier functions localized in a unit cell for both symmetric and asymmetric periodic potentials. We apply these results to finding…
Recent work by Wu {\em et al.} [arXiv:1910.11011] proposed a numerical method, so-called matrix product operator-matrix product state (MPO-MPS) method, by which several types of quantum many-body wave functions, in particular, the projected…
For fixed $c,$ the Prolate Spheroidal Wave Functions (PSWFs) $\psi_{n, c}$ form a basis with remarkable properties for the space of band-limited functions with bandwidth $c$. They have been largely studied and used after the seminal work of…
The Stroke Minimization algorithm developed at the Princeton High Contrast Imaging Laboratory has proven symmetric dark hole generation using minimal stroke on two deformable mirrors (DM) in series. The windowed approach to Stroke…
Wavefront sensors encode phase information of an incoming wavefront into an intensity pattern that can be measured on a camera. Several kinds of wavefront sensors (WFS) are used in astronomical adaptive optics. Amongst them, Fourier-based…
This paper presents a subgradient-based algorithm for constrained nonsmooth convex optimization that does not require projections onto the feasible set. While the well-established Frank-Wolfe algorithm and its variants already avoid…
Maximally localized Wannier functions use the gauge freedom of Bloch wavefunctions to define the optimally smooth subspace with matrix elements that depend smoothly on crystal momentum. The associated Wannier functions are real-space…
We consider maximal kernel-operators on abstract measure spaces $(X,\mu)$ equipped with a ball-basis. We prove that under certain asymptotic condition on the kernels those operators maps boundedly BMO(X) into BLO(X), generalizing the…
We present a novel algorithm for (i) detecting approximate symmetries inherently present among spatially localized molecular orbitals and (ii) enforcing these in numerically exact manners by means of unitary optimization techniques. The…
Controlled actuation of superparamagnetic beads (SPBs) within a microfluidic environment using tailored dynamic magnetic field landscapes (MFLs) is a potent approach for the realization of point-of-care diagnostics within Lab-on-a-chip…
Gutzwiller projection is a way to construct many-body wave functions that could carry topological order or symmetry protected topological (SPT) order. However, an important issue is to determine whether or not a given Gutzwiller-projected…
We extend our low-scaling variational Monte Carlo (VMC) algorithm to optimize the symmetry projected Jastrow mean field (SJMF) wavefunctions. These wavefunctions consist of a symmetry-projected product of a Jastrow and a general…
Prolate spheroidal wave functions (PSWFs) play an important role in various areas, from physics (e.g. wave phenomena, fluid dynamics) to engineering (e.g. signal processing, filter design). One of the principal reasons for the importance of…
Projection-free optimization via different variants of the Frank-Wolfe (FW), a.k.a. Conditional Gradient method has become one of the cornerstones in optimization for machine learning since in many cases the linear minimization oracle is…
Mathematical programs with complementarity constraints (MPCCs) are a challenging class of nonlinear optimization problems, because their nonlinear programming reformulations violate standard constraint qualifications at every feasible…
The main result of this thesis is an efficient protocol to determine the frequencies of a signal $C(t)= \sum_k |a_k|^2 e^{i \omega_k t}$, which is given for a finite time, to a high degree of precision. Specifically, we develop a theorem…