Related papers: Wannier90 as a community code: new features and ap…

We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their interactions. These methods, which are analogous to the well known…

Cluster-weighted factor analyzers (CWFA) are a versatile class of mixture models designed to estimate the joint distribution of a random vector that includes a response variable along with a set of explanatory variables. They are…

Machine-learning models based on a point-cloud representation of a physical object are ubiquitous in scientific applications and particularly well-suited to the atomic-scale description of molecules and materials. Among the many different…

ADF95 is a tool to automatically calculate numerical first derivatives for any mathematical expression as a function of user defined independent variables. Accuracy of derivatives is achieved within machine precision. ADF95 may be applied…

For data represented by networks, the community structure of the underlying graph is of great interest. A classical clustering problem is to uncover the overall ``best'' partition of nodes in communities. Here, a more elaborate description…

Wide Locally Recoverable Codes (LRCs) have recently been proposed as a solution for achieving high reliability, good performance, and ultra-low storage cost in distributed storage systems. However, existing wide LRCs struggle to balance…

We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm…

Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this…

Neuromorphic computing relies on spike-based, energy-efficient communication, inherently implying the need for conversion between real-valued (sensory) data and binary, sparse spiking representation. This is usually accomplished using the…

We introduce a new algorithm for modularity-based community detection in large networks. The algorithm, which we refer to as a smart local moving algorithm, takes advantage of a well-known local moving heuristic that is also used by other…

Nonconvex mixed-integer nonlinear programs (MINLPs) represent a challenging class of optimization problems that often arise in engineering and scientific applications. Because of nonconvexities, these programs are typically solved with…

High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…

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…

We provide a mathematically proven, simple and efficient algorithm to build localised Wannier functions, with the only requirement that the system has vanishing Chern numbers. Our algorithm is able to build localised Wannier for topological…

With recent advancements, the wireless local area network (WLAN) or wireless fidelity (Wi-Fi) technology has been successfully utilized to realize sensing functionalities such as detection, localization, and recognition. However, the WLANs…

In designing and optimizing new-generation nanomaterials and related quantum devices, dissipation versus decoherence phenomena are often accounted for via local scattering models, such as relaxation-time and Boltzmann-like schemes. Here we…

We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…

Peer-to-peer systems are the most resilient form of distributed computing, but the design of robust protocols for their coordination is difficult. This makes it hard to specify and reason about global behaviour of such systems. This paper…

Programmable wireless environments enable the software-defined propagation of waves within them, yielding exceptional performance potential. Several building-block technologies have been implemented and evaluated at the physical layer. The…

Due to the technological progress of the last decades, Community Detection has become a major topic in machine learning. However, there is still a huge gap between practical and theoretical results, as theoretically optimal procedures often…