Related papers: Localized Orbital Scaling Correction for Systemati…
We analyze in detail the error that arises from the linearization in linearized augmented-plane-wave (LAPW) basis functions around predetermined energies $E_l$ and show that it can lead to undesirable dependences of the calculated results…
Accurate modelling of redshift-space distortions (RSD) is challenging in the non-linear regime for two-point statistics e.g. the two-point correlation function (2PCF). We take a different perspective to split the galaxy density field…
It is common practice in cosmology to model large-scale structure observables as lognormal random fields, and this approach has been successfully applied in the past to the matter density and weak lensing convergence fields separately. We…
Modern online mass spectrometry generates multi-terabyte data streams critical for understanding Earth's environmental systems. However, extracting actionable chemical insights from these repositories is impeded by a computational…
Locally repairable convolutional codes (LRCCs) for distributed storage systems (DSSs) are introduced in this work. They enable local repair, for a single node erasure (or more generally, $ \partial - 1 $ erasures per local group), and…
Numerical multiscale methods usually rely on some coupling between a macroscopic and a microscopic model. The macroscopic model is incomplete as effective quantities, such as the homogenized material coefficients or fluxes, are missing in…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
Static correlation error(SCE) inevitably emerges when a dissociation of a covalent bond is described with a conventional denstiy-functional theory (DFT) for electrons. SCE gives rise to a serious overshoot in the potential energy at the…
Approximate semi-local density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind adsorbates on catalytic transition-metal oxide surfaces due to delocalization error. The low-cost DFT+U…
All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks. In the model formulations, both nonlinear eigenvalue problem and…
The distributed adaptive signal fusion (DASF) framework allows to solve spatial filtering optimization problems in a distributed and adaptive fashion over a bandwidth-constrained wireless sensor network. The DASF algorithm requires each…
We recently introduced an efficient methodology to perform density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) calculations and an extension to it we called "corrected" HF DFT (C(HF)-DFT). In this work, we take a further…
Forward error correcting (FEC) codes are used in many communication standards with a wide range of re quirements. FEC codes should work close to capacity, achieve low error floors, and have low decoding complexity. In this paper, we propose…
We introduce a generalized framework for studying higher-order versions of the multiscale method known as Localized Orthogonal Decomposition. Through a suitable reformulation, we are able to accommodate both conforming and nonconforming…
A new method for predicting core level binding energies (CLBEs) is developed by both localizing the core-level states and describing the screening effect. CLBEs contain important information about the electronic structure, elemental…
Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…
Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…
Particle filters are computational techniques for estimating the state of dynamical systems by integrating observational data with model predictions. This work introduces a class of Localized Particle Filters (LPFs) that exploit spatial…
The Effective Field Theory of Large-Scale Structure (EFTofLSS) is a formalism that allows us to predict the clustering of Cosmological Large-Scale Structure in the mildly non-linear regime in an accurate and reliable way. After validating…
Recently developed locally scaled self-interaction correction (LSIC) is a one-electron SIC method that, when used with a ratio of kinetic energy densities (z$_\sigma$) as iso-orbital indicator, performs remarkably well for both…