A distributed block chebyshev-davidson algorithm for parallel spectral clustering
We develop a distributed Block Chebyshev-Davidson algorithm to solve large-scale leading
eigenvalue problems for spectral analysis in spectral clustering. First, the efficiency of the …
eigenvalue problems for spectral analysis in spectral clustering. First, the efficiency of the …
ChASE: Chebyshev Accelerated Subspace iteration Eigensolver for sequences of Hermitian eigenvalue problems
J Winkelmann, P Springer, ED Napoli - ACM Transactions on …, 2019 - dl.acm.org
Solving dense Hermitian eigenproblems arranged in a sequence with direct solvers fails to
take advantage of those spectral properties that are pertinent to the entire sequence and not …
take advantage of those spectral properties that are pertinent to the entire sequence and not …
Configuration interaction singles based on the real-space numerical grid method: Kohn–Sham versus Hartree–Fock orbitals
We developed a program code of configuration interaction singles (CIS) based on a
numerical grid method. We used Kohn–Sham (KS) as well as Hartree–Fock (HF) orbitals as …
numerical grid method. We used Kohn–Sham (KS) as well as Hartree–Fock (HF) orbitals as …
Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules
We developed a self-consistent field program based on Kohn-Sham density functional
theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for …
theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for …
On the quadratic convergence of the complex HZ method for the positive definite generalized eigenvalue problem
V Hari - Linear Algebra and its Applications, 2022 - Elsevier
The paper proves the quadratic convergence of the complex HZ method for solving the
positive definite generalized eigenvalue problem. The proof is made for a general cyclic …
positive definite generalized eigenvalue problem. The proof is made for a general cyclic …
The high relative accuracy of the HZ method
The high relative accuracy of the Hari–Zimmermann method for solving the generalized
eigenvalue problem A x= λ B x has been proved for a set of well-behaved pairs of real …
eigenvalue problem A x= λ B x has been proved for a set of well-behaved pairs of real …
Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method
To assess the performance of multi-configuration methods using exact exchange Kohn-
Sham (KS) orbitals, we implemented configuration interaction singles and doubles (CISD) in …
Sham (KS) orbitals, we implemented configuration interaction singles and doubles (CISD) in …
An optimized and scalable eigensolver for sequences of eigenvalue problems
M Berljafa, D Wortmann… - … and Computation: Practice …, 2015 - Wiley Online Library
In many scientific applications, the solution of nonlinear differential equations are obtained
through the setup and solution of a number of successive eigenproblems. These …
through the setup and solution of a number of successive eigenproblems. These …
Improvement of initial guess via grid‐cutting for efficient grid‐based density functional calculations
We introduced an efficient initial guess method, namely the grid‐cutting, which is specialized
for grid‐based density functional theory (DFT) calculations. It produces initial density and …
for grid‐based density functional theory (DFT) calculations. It produces initial density and …
High-performance generation of the Hamiltonian and Overlap matrices in FLAPW methods
E Di Napoli, E Peise, M Hrywniak… - Computer physics …, 2017 - Elsevier
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 …
describing a class of physical phenomena into large and complex codes. Many of these …