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Owing to their low-complexity iterations, Frank-Wolfe (FW) solvers are well suited for various large-scale learning tasks. When block-separable constraints are present, randomized block FW (RB-FW) has been shown to further reduce complexity…
The SternheimerGW software uses time-dependent density-functional perturbation theory to evaluate GW quasiparticle band structures and spectral functions for solids. Both the Green's function G and the screened Coulomb interaction W are…
Aiming at convex optimization under structural constraints, this work introduces and analyzes a variant of the Frank Wolfe (FW) algorithm termed ExtraFW. The distinct feature of ExtraFW is the pair of gradients leveraged per iteration,…
The study of network structure is pervasive in sociology, biology, computer science, and many other disciplines. One of the most important areas of network science is the algorithmic detection of cohesive groups of nodes called…
Frank-Wolfe (FW) algorithms have emerged as an essential class of methods for constrained optimization, especially on large-scale problems. In this paper, we summarize the algorithmic design choices and progress made in the last years of…
Software correlation, where a correlation algorithm written in a high-level language such as C++ is run on commodity computer hardware, has become increasingly attractive for small to medium sized and/or bandwidth constrained radio…
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…
RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related…
Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like…
This thesis describes the development of two independent computer programs, Herwig++ and Effective. Both of these programs are used for phenomenological predictions of high energy physics. Herwig++ is used to simulate events as measured at…
A quantum phase space with Wannier basis is constructed: (i) classical phase space is divided into Planck cells; (ii) a complete set of Wannier functions are constructed with the combination of Kohn's method and L\"owdin method such that…
We introduce a method for the selective preparation and detection of quasiparticle wave packets, based on creation operators that generate dressed, localized excitations on top of interacting vacua of (quasi-)one-dimensional quantum lattice…
Nonlocal modeling has drawn more and more attention and becomes steadily more powerful in scientific computing. In this paper, we demonstrate the superiority of a first-principle nonlocal model -- Wigner function -- in treating singular…
We consider the problem of community detection in overlapping weighted networks, where nodes can belong to multiple communities and edge weights can be finite real numbers. To model such complex networks, we propose a general framework -…
We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each Wannier function using a generalized density functional perturbation…
The architecture of a neural network and the selection of its activation function are both fundamental to its performance. Equally vital is ensuring these two elements are well-matched, as their alignment is key to achieving effective…
Modularity is widely used to effectively measure the strength of the disjoint community structure found by community detection algorithms. Several overlapping extensions of modularity were proposed to measure the quality of overlapping…
Many networks of interest in the sciences, including a variety of social and biological networks, are found to divide naturally into communities or modules. The problem of detecting and characterizing this community structure has attracted…
The discovery and design of functional materials for energy harvesting and electronic applications require accurate predictions of their optical and transport properties. While several existing databases contain the first-order optical…
We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which are…