97 citations · 208 across the 25 of their papers we have counts for
25 papers
Data-Driven Spectral Prediction for Accelerating Large-Scale Electronic Structure Calculations
Abhiram Badrinarayanan, Davor Davidovic, Edoardo Di Napoli +4
Simulating large molecular systems comprising thousands of atoms requires highly scalable methodologies. While modern Density Functional Theory (DFT) codes exhibit linear scaling,…
Revisiting recursive methods for Dyson and Keldysh in NEGF: Part I
Edoardo Di Napoli, Alessandro Pecchia, Gustavo Ramirez-Hidalgo
The simulation of quantum transport in nanodevices requires the solution of the Dyson and Keldysh equations, a task dominated by the inversion of massive, block-tridiagonal matrice…
RSE of a Quantum Transport Code and its Effects
Christoph Conrads, Edoardo Di Napoli
This paper presents our research software engineering (RSE) experiences over two years with libNEGF, a quantum transport code. We describe practical approaches to code quality assu…
Advancing the distributed Multi-GPU ChASE library through algorithm optimization and NCCL library
Xinzhe Wu, Edoardo Di Napoli
As supercomputers become larger with powerful Graphics Processing Unit (GPU), traditional direct eigensolvers struggle to keep up with the hardware evolution and scale efficiently…
Computing formation enthalpies through an explainable machine learning method: the case of Lanthanide Orthophosphates solid solutions
Edoardo Di Napoli, Xinzhe Wu, Thomas Bornhake +1
In the last decade, the use of Machine and Deep Learning (MDL) methods in Condensed Matter physics has seen a steep increase in the number of problems tackled and methods employed.…
Solving the Bethe-Salpeter equation on massively parallel architectures
Xiao Zhang, Sebastian Achilles, Jan Winkelmann +3
The last ten years have witnessed fast spreading of massively parallel computing clusters, from leading supercomputing facilities down to the average university computing center. M…
Rational spectral filters with optimal convergence rate
Konrad Kollnig, Paolo Bientinesi, Edoardo Di Napoli
In recent years, contour-based eigensolvers have emerged as a standard approach for the solution of large and sparse eigenvalue problems. Building upon recent performance improveme…
Accelerating the computation of FLAPW methods on heterogeneous architectures
Davor Davidović, Diego Fabregat-Traver, Markus Höhnerbach +1
Legacy codes in computational science and engineering have been very successful in providing essential functionality to researchers. However, they are not capable of exploiting the…
Non-Linear Least-Squares Optimization of Rational Filters for the Solution of Interior Eigenvalue Problems
Jan Winkelmann, Edoardo Di Napoli
Rational filter functions can be used to improve convergence of contour-based eigensolvers, a popular family of algorithms for the solution of the interior eigenvalue problem. We p…
Hybrid CPU-GPU generation of the Hamiltonian and Overlap matrices in FLAPW methods
Diego Fabregat-Traver, Davor Davidović, Markus Höhnerbach +1
In this paper we focus on the integration of high-performance numerical libraries in ab initio codes and the portability of performance and scalability. The target of our work is F…
Parallel adaptive integration in high-performance functional Renormalization Group computations
Julian Lichtenstein, Jan Winkelmann, David Sánchez de la Peña +2
The conceptual framework provided by the functional Renormalization Group (fRG) has become a formidable tool to study correlated electron systems on lattices which, in turn, provid…
High-performance functional renormalization group calculations for interacting fermions
J. Lichtenstein, D. Sánchez de la Peña, D. Rohe +3
We derive a novel computational scheme for functional Renormalization Group (fRG) calculations for interacting fermions on 2D lattices. The scheme is based on the exchange parametr…
Methodology for determining the electronic thermal conductivity of metals via direct non-equilibrium ab initio molecular dynamics
Sheng-Ying Yue, Xiaoliang Zhang, Stephen Stackhouse +3
Many physical properties of metals can be understood in terms of the free electron model, as proven by the Wiedemann-Franz law. According to this model, electronic thermal conducti…
High-performance generation of the Hamiltonian and Overlap matrices in FLAPW methods
Edoardo Di Napoli, Elmar Peise, Markus Hrywniak +1
One of the greatest efforts of computational scientists is to translate the mathematical model describing a class of physical phenomena into large and complex codes. Many of these…
An Optimized and Scalable Eigensolver for Sequences of Eigenvalue Problems
Mario Berljafa, Daniel Wortmann, Edoardo Di Napoli
In many scientific applications the solution of non-linear differential equations are obtained through the set-up and solution of a number of successive eigenproblems. These eigenp…
Efficient estimation of eigenvalue counts in an interval
Edoardo Di Napoli, Eric Polizzi, Yousef Saad
Estimating the number of eigenvalues located in a given interval of a large sparse Hermitian matrix is an important problem in certain applications and it is a prerequisite of eige…
Towards an Efficient Use of the BLAS Library for Multilinear Tensor Contractions
Edoardo Di Napoli, Diego Fabregat-Traver, Gregorio Quintana-Ortì +1
Mathematical operators whose transformation rules constitute the building blocks of a multi-linear algebra are widely used in physics and engineering applications where they are ve…
A Parallel and Scalable Iterative Solver for Sequences of Dense Eigenproblems Arising in FLAPW
Mario Berljafa, Edoardo Di Napoli
In one of the most important methods in Density Functional Theory - the Full-Potential Linearized Augmented Plane Wave (FLAPW) method - dense generalized eigenproblems are organize…
Block Iterative Eigensolvers for Sequences of Correlated Eigenvalue Problems
Edoardo Di Napoli, Mario Berljafa
In Density Functional Theory simulations based on the LAPW method, each self-consistent field cycle comprises dozens of large dense generalized eigenproblems. In contrast to real-s…
Dissecting the FEAST algorithm for generalized eigenproblems
Lukas Krämer, Edoardo Di Napoli, Martin Galgon +2
We analyze the FEAST method for computing selected eigenvalues and eigenvectors of large sparse matrix pencils. After establishing the close connection between FEAST and the well-k…
Solving Dense Generalized Eigenproblems on Multi-threaded Architectures
José I. Aliaga, Paolo Bientinesi, Davor Davidović +3
We compare two approaches to compute a portion of the spectrum of dense symmetric definite generalized eigenproblems: one is based on the reduction to tridiagonal form, and the oth…
Correlations in sequences of generalized eigenproblems arising in Density Functional Theory
Edoardo Di Napoli, Stefan Blügel, Paolo Bientinesi
Density Functional Theory (DFT) is one of the most used ab initio theoretical frameworks in materials science. It derives the ground state properties of a multi-atomic ensemble dir…
Matrix Structure Exploitation in Generalized Eigenproblems Arising in Density Functional Theory
Edoardo Di Napoli, Paolo Bientinesi
In this short paper, the authors report a new computational approach in the context of Density Functional Theory (DFT). It is shown how it is possible to speed up the self-consiste…
An Example of Symmetry Exploitation for Energy-related Eigencomputations
Matthias Petschow, Edoardo Di Napoli, Paolo Bientinesi
One of the most used approaches in simulating materials is the tight-binding approximation. When using this method in a material simulation, it is necessary to compute the eigenval…