The Chronus quantum software package
Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the
GNU General Public License v2) software infrastructure which targets the solution of …
GNU General Public License v2) software infrastructure which targets the solution of …
[HTML][HTML] The ubiquitous Kronecker product
CF Van Loan - Journal of computational and applied mathematics, 2000 - Elsevier
The Kronecker product has a rich and very pleasing algebra that supports a wide range of
fast, elegant, and practical algorithms. Several trends in scientific computing suggest that …
fast, elegant, and practical algorithms. Several trends in scientific computing suggest that …
[图书][B] Templates for the solution of algebraic eigenvalue problems: a practical guide
In many large scale scientific or engineering computations, ranging from computing the
frequency response of a circuit to the earthquake response of a buildingto the energy levels …
frequency response of a circuit to the earthquake response of a buildingto the energy levels …
A Jacobi--Davidson iteration method for linear eigenvalue problems
GLG Sleijpen, HA Van der Vorst - SIAM review, 2000 - SIAM
In this paper we propose a new method for the iterative computation of a few of the extremal
eigenvalues of a symmetric matrix and their associated eigenvectors. The method is based …
eigenvalues of a symmetric matrix and their associated eigenvectors. The method is based …
Computational methods for large eigenvalue problems
HA van der Vorst - 2002 - Elsevier
38 Davidson's method 115 39 Numerical example 116 40 Davidson's method and
preconditioning 119 41 The methods of Jacobi 120 42 The Jacobi-Davidson iteration …
preconditioning 119 41 The methods of Jacobi 120 42 The Jacobi-Davidson iteration …
[图书][B] Handbook of numerical analysis
PG Ciarlet, JL Lions - 2002 - books.google.com
Page 1 HANDBOOK of NUMERICAL ANALYSIS PG CIARLET and JL LIONS • Editors Volume
VIII Solution of Equations in R" (Part 4) Techniques of Scientific Computing (Part 4) Numerical …
VIII Solution of Equations in R" (Part 4) Techniques of Scientific Computing (Part 4) Numerical …
GMRES with deflated restarting
RB Morgan - SIAM Journal on Scientific Computing, 2002 - SIAM
A modification is given of the GMRES iterative method for nonsymmetric systems of linear
equations. The new method deflates eigenvalues using Wu and Simon's thick restarting …
equations. The new method deflates eigenvalues using Wu and Simon's thick restarting …
Jacobi-Davidson type methods for generalized eigenproblems and polynomial eigenproblems
GLG Sleijpen, AGL Booten, DR Fokkema… - BIT Numerical …, 1996 - Springer
In this paper we will show how the Jacobi-Davidson iterative method can be used to solve
generalized eigenproblems. Similar ideas as for the standard eigenproblem are used, but …
generalized eigenproblems. Similar ideas as for the standard eigenproblem are used, but …
On restarting the Arnoldi method for large nonsymmetric eigenvalue problems
R Morgan - Mathematics of Computation, 1996 - ams.org
The Arnoldi method computes eigenvalues of large nonsymmetric matrices. Restarting is
generally needed to reduce storage requirements and orthogonalization costs. However …
generally needed to reduce storage requirements and orthogonalization costs. However …
Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb (–Gaunt) Hamiltonian. Energies for single electron detachment, attachment …
We report in this paper an implementation of a 4-component relativistic Hamiltonian based
Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the …
Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the …