Related papers: A Wigner Matrix Based Convolution Algorithm For Ma…
Crystal structure prediction is now playing an increasingly important role in discovery of new materials. Global optimization methods such as genetic algorithms (GA) and particle swarm optimization (PSO) have been combined with first…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
The problem of finding maximum (or minimum) witnesses of the Boolean product of two Boolean matrices (MW for short) has a number of important applications, in particular the all-pairs lowest common ancestor (LCA) problem in directed acyclic…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
Metamaterial antennas are appealing for next-generation wireless networks due to their simplified hardware and much-reduced size, power, and cost. This paper investigates the holographic multiple-input multiple-output (HMIMO)-aided…
A theory is presented for a novel recursion method for O(N) ab initio tight-binding calculations. A long-standing problem of generalizing the recursion method to a non-orthogonal basis, which is a crucial step to make the recursion method…
We present a high-performance evaluation method for 4-center 2-particle integrals over Gaussian atomic orbitals with high angular momenta ($l\geq4$) and arbitrary contraction degrees on graphical processing units (GPUs) and other…
Nowadays integration of mass matrix components in the element domain is performed using various numerical integration schemes, each one possess different level of accuracy, alters in number of integration (Gauss) points and requires…
We present an efficient numerical method for computing Hamiltonian matrix elements between non-orthogonal Slater determinants, focusing on the most time-consuming component of the calculation that involves a sparse array. In the usual case…
Over decades, the time evolution of Wigner functions along classical Hamiltonian flows has been used for approximating key signatures of molecular quantum systems. Such approximations are for example the Wigner phase space method, the…
In this article, we present an $O(N \log N)$ rapidly convergent algorithm for the numerical approximation of the convolution integral with radially symmetric weakly singular kernels and compactly supported densities. To achieve the reduced…
We investigate the optimization of flexible tailored real-space Jastrow factors for use in the transcorrelated (TC) method in combination with highly accurate quantum chemistry methods such as initiator full configuration interaction…
Accurate grain orientation mapping is essential for understanding and optimizing the performance of polycrystalline materials, particularly in energy-related applications. Lithium nickel oxide (LiNiO$_{2}$) is a promising cathode material…
A recently derived approach to the tensor reduction of 5-point one-loop Feynman integrals expresses the tensor coefficients by scalar 1-point to 4-point Feynman integrals completely algebraically. In this letter we derive extremely compact…
Tensor methods have emerged as a powerful paradigm for consistent learning of many latent variable models such as topic models, independent component analysis and dictionary learning. Model parameters are estimated via CP decomposition of…
Tensor principal component analysis (TPCA) is a multi-linear extension of principal component analysis which converts a set of correlated measurements into several principal components. In this paper, we propose a new robust TPCA method to…
High time resolution of ultra wideband (UWB) signals facilitates very precise positioning capabilities based on time-of-arrival (TOA) measurements. Although the theoretical lower bound for TOA estimation can be achieved by the maximum…