Related papers: Analysis of the divide-and-conquer method for elec…

Bayesian computational algorithms tend to scale poorly as data size increases. This has motivated divide-and-conquer-based approaches for scalable inference. These divide the data into subsets, perform inference for each subset in parallel,…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…

Electron beam probe (EBP) is a new principle detector, which makes use of a low-intensity and low-energy electron beam to measure the transverse profile, bunch shape, beam neutralization and beam wake field of an intense beam with small…

We study the electronic structure and thermoelectric properties of recently synthesized CoAsSb. The calculated bandgap becomes more accurate for increasingly-complex electronic structure methods: generalized gradient approximation, hybrid…

First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…

Accurately modeling the electronic structure of water across scales, from individual molecules to bulk liquid, remains a grand challenge. Traditional computational methods face a critical trade-off between computational cost and efficiency.…

The paper examines local approximation errors of finite difference schemes in electromagnetic analysis. Despite a long history of the subject, several accuracy-related issues have been overlooked and/or remain controversial. For example,…

In this work, we mainly present the optimal convergence rates of the temporally second-order finite element scheme for solving the electrohydrodynamic equation. Suffering from the highly coupled nonlinearity, the convergence analysis of the…

Traditionally power distribution networks are either not observable or only partially observable. This complicates development and implementation of new smart grid technologies, such as those related to demand response, outage detection and…

Using the recently developed version of the GW method employing the one-site approximation and self-consistent quasiparticle basis set we calculated the electronic structure of 3d and 4d transition metals at experimental atomic volumes. The…

We show how to adapt the quasi-Newton method to the electronic-structure calculations using systematic basis sets. Our implementation requires less iterations than the conjugate gradient method, while the computational cost per iteration is…

The quantum-computational cost of determining ground state energies through quantum phase estimation depends on the overlap between an easily preparable initial state and the targeted ground state. The Van Vleck orthogonality catastrophe…

Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…

Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…

We present a new balancing-based structure-preserving model reduction technique for linear port-Hamiltonian descriptor systems. The proposed method relies on a modification of a set of two dual generalized algebraic Riccati equations that…

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory. It also underpins the computation…

The estimation of an f-divergence between two probability distributions based on samples is a fundamental problem in statistics and machine learning. Most works study this problem under very weak assumptions, in which case it is provably…

Four-dimensional Scanning Transmission Electron Microscopy (4D STEM) with data acquired using a defocused electron probe is a promising tool for characterising complex biological specimens and materials through a phase retrieval process…

Demonstrating a quantum computational speedup is a crucial milestone for near-term quantum technology. Recently, quantum simulation architectures have been proposed that have the potential to show such a quantum advantage, based on commonly…