Related papers: Efficient methods for computing integrals in elect…
An efficient numerical algorithm for the computation of linking number is presented. The algorithm keep tracks or rounding error so that it can ensure the correctness of the results.
Qubit models and methods for improving the performance of software and hardware for analyzing digital devices through increasing the dimension of the data structures and memory are proposed. The basic concepts, terminology and definitions…
An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation…
Oscillating integrals often arise in the theoretical description of phenomena in chemical physics, in particular in atomic and molecular collisions, and in spectroscopy. A computer code for the numerical evaluation of the oscillatory…
A linear-algebraic theory called 'multiple Arnoldi method' is presented and realizes large-scale (order-N) electronic structure calculation with generalized eigen-value equations. A set of linear equations, in the form of (zS-H) x = b, are…
We briefly review numerical methods for calculations beyond one loop and then describe new developments within the method of sector decomposition in more detail. We also discuss applications to two-loop integrals involving several mass…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
Use of explicit integration methods for power electronic circuits with ideal switch models significantly improves simulation speed. The PLECS package [1] has effectively used this idea; however, the implementation details involved in PLECS…
This paper presents an alternate choice of computing the convex hulls (CHs) for planar point sets. We firstly discard the interior points and then sort the remaining vertices by x- / y- coordinates separately, and later create a group…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
Machine learning has emerged as a significant approach to efficiently tackle electronic structure problems. Despite its potential, there is less guarantee for the model to generalize to unseen data that hinders its application in real-world…
Starting from the parametric representation of a Feynman diagram, we obtain it's well defined value in dimensional regularisation by changing the integrals over parameters into contour integrals. That way we eventually arrive at a…
In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate…
We propose a novel method to compute multi-loop master integrals by constructing and numerically solving a system of ordinary differential equations, with almost trivial boundary conditions. Thus it can be systematically applied to problems…
In this paper, the capacitance of a parallel plate air-gap rectangular capacitor, and a unit cube capacitor have been calculated. Because of its generality and simplicity, the method of moments (MOM) Technique is utilized. In order to…
Curvature has received increased attention as an important alternative to length based regularization in computer vision. In contrast to length, it preserves elongated structures and fine details. Existing approaches are either inefficient,…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
We introduce two new approximation methods for the numerical evaluation of the long-range Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interactions arising in…
We present selected examples demonstrating an alternative approach to contour deformation for numerically computing loop integrals in the Minkowski regime. This method focuses on identifying singular hypersurfaces (varieties of the…