Computational frameworks for the fast Fourier transform
Computational frameworks for the fast Fourier transform
Matrix computations (3rd ed.)
Applied numerical linear algebra
Applied numerical linear algebra
The Geometry of Algorithms with Orthogonality Constraints
SIAM Journal on Matrix Analysis and Applications
New advances in chemistry and materials science with CPMD and parallel computing
Parallel Computing - computational chemistry
SIAM Journal on Scientific Computing
Journal of Computational Physics
Self-consistent-field calculations using Chebyshev-filtered subspace iteration
Journal of Computational Physics
A Trust Region Direct Constrained Minimization Algorithm for the Kohn-Sham Equation
SIAM Journal on Scientific Computing
SIAM Journal on Matrix Analysis and Applications
Anderson Acceleration for Fixed-Point Iterations
SIAM Journal on Numerical Analysis
An h-adaptive finite element solver for the calculations of the electronic structures
Journal of Computational Physics
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We describe the design and implementation of KSSOLV, a MATLAB toolbox for solving a class of nonlinear eigenvalue problems known as the Kohn-Sham equations. These types of problems arise in electronic structure calculations, which are nowadays essential for studying the microscopic quantum mechanical properties of molecules, solids, and other nanoscale materials. KSSOLV is well suited for developing new algorithms for solving the Kohn-Sham equations and is designed to enable researchers in computational and applied mathematics to investigate the convergence properties of the existing algorithms. The toolbox makes use of the object-oriented programming features available in MATLAB so that the process of setting up a physical system is straightforward and the amount of coding effort required to prototype, test, and compare new algorithms is significantly reduced. All of these features should also make this package attractive to other computational scientists and students who wish to study small- to medium-size systems.