Related papers: Analysis of the divide-and-conquer method for elec…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
We examine the problem of the collapse and fragmentation of molecular clouds with a Gaussian density distribution with high resolution, double precision numerical simulations using the GADGET-2 code. To describe the thermodynamic properties…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
We propose a divide-and-conquer algorithm to find recursively the Scattering matrix of general tight-binding structures. The Scattering matrix allows a direct calculation of transport properties in mesoscopic systems by using the Landauer…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
We propose a Bayesian approximate inference method for learning the dependence structure of a Gaussian graphical model. Using pseudo-likelihood, we derive an analytical expression to approximate the marginal likelihood for an arbitrary…
The limited number of qubits per chip remains a critical bottleneck in quantum computing, motivating the use of distributed architectures that interconnect multiple quantum processing units (QPUs). However, executing quantum algorithms…
The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this work, we develop a transfer learning framework tailored for…
Solid-state quantum coherent devices are quickly progressing. Superconducting circuits, for instance, have already been used to demonstrate prototype quantum processors comprising a few tens of quantum bits. This development also revealed…
Quantum annealing promises to be an effective heuristic for complex NP-hard problems. However, clear demonstrations of quantum advantage are wanting, primarily constrained by the difficulty of embedding the problem into the quantum…
The evolution of local defects such as dislocations and cracks often determines the performance of engineering materials. For a proper description and understanding of these phenomena, one needs to descend to a very small scale, at which…
We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
In this paper several examples of gaps (lacunes) between dimensions of maximal and submaximal symmetric models are considered, which include investigation of number of independent linear and quadratic integrals of metrics and counting the…
Identifying future congestion points in electricity distribution networks is an important challenge distribution system operators face. A proven approach for addressing this challenge is to assess distribution grid adequacy using…
We propose a divide-and-conquer approach to filtering which decomposes the state variable into low-dimensional components to which standard particle filtering tools can be successfully applied and recursively merges them to recover the full…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure…
In this paper, we consider networks with topologies described by some connected undirected graph ${\mathcal{G}}=(V, E)$ and with some agents (fusion centers) equipped with processing power and local peer-to-peer communication, and…