相关论文: Wannier90 as a community code: new features and ap…

Demand response services at the distribution level are emerging as enabling strategies for improving grid reliability in the presence of intermittent renewable generation and grid congestion. For residential loads, space heating and…

We propose a general method of constructing Wannier functions in disordered systems directly out of energy eigenstates. This method consists of two successive operations: (i) a phase transformation setting the proper localization center;…

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 show that an optimized projection functions method can automatically construct maximally localized Wannier functions even for bands with nontrivial topology. We demonstrate this method on a tight-binding model of a two-dimensional…

In this paper, we propose a scalable community detection algorithm using hypergraph modularity function, h-Louvain. It is an adaptation of the classical Louvain algorithm in the context of hypergraphs. We observe that a direct application…

Modeling non-stationary processes, where statistical properties vary across the input domain, is a critical challenge in machine learning; yet most scalable methods rely on a simplifying assumption of stationarity. This forces a difficult…

Heterogeneous networks are networks consisting of different types of nodes and multiple types of edges linking such nodes. While community detection has been extensively developed as a useful technique for analyzing networks that contain…

In moir\'e systems, the impact of lattice relaxation on electronic band structures is significant, yet the computational demands of first-principles relaxation are prohibitively high due to the large number of atoms involved. To address…

A new implementation is proposed for including van der Waals (vdW) interactions in Density Functional Theory (DFT) using the Maximally-Localized Wannier functions (MLWFs), which is free from empirical parameters. With respect to the…

We have constructed maximally-localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from LDA and tight-binding Bloch wave functions. Each occupied Wannier function can be associated with…

This work presents a physics-informed neural network approach bridging deep-learning force field and electronic structure simulations, illustrated through twisted two-dimensional large-scale material systems. The deep potential molecular…

Superoscillating functions, i.e., functions that locally oscillate at a rate faster than their highest Fourier component, are of interest for applications from fundamental physics to engineering. Here, we develop a new method which allows…

Collaborative mechanisms allow benchmarks to be updated continuously and adjust to the changing requirements and new use cases. This paradigm is employed for example in the field of machine learning, but up until now there were no examples…

Crossover between neural networks is considered disruptive due to the strong functional dependency between connection weights. We propose a modularity-based linkage model at the weight level to preserve functionally dependent communities…

In this work, we use Wannier functions to analyze topological phase transitions in one dimensional photonic crystals. We first review the construction of exponentially localized Wannier functions in one dimension, and show how to…

Evaluation of the Voigt function, a convolution of a Lorentzian and a Gaussian profile, is essential in various fields such as spectroscopy, atmospheric science, and astrophysics. Efficient computation of the function is crucial, especially…

We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…

A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…

Many areas of science and engineering encounter data defined on spherical manifolds. Modelling and analysis of spherical data often necessitates spherical harmonic transforms, at high degrees, and increasingly requires efficient computation…

Quantum adiabatic optimization has long been expected to outperform classical methods in solving NP-type problems. While this has been proven in certain experiments, its main applications still reside in academic problems where the size of…