On optimizing Jacobi–Davidson method for calculating eigenvalues in low dimensional structures using eight band k· p model

J Andrzejewski - Journal of Computational Physics, 2013‏ - Elsevier
The paper presents two ways of improving the Jacobi–Davidson method for calculating the
eigenvalues and eigenvectors described by eight-band k· p model for quantum dots and …

Parameter space minimization methods: Applications to Lennard-Jones–dipole-dipole clusters

CA Oppenheimer, E Curotto - The Journal of chemical physics, 2004‏ - pubs.aip.org
The morphology of the uniform Lennard-Jones–dipole-dipole cluster with 13 centers (LJDD)
13 is investigated over a relatively wide range of values of the dipole moment. We introduce …

Parallel tempering simulations of the 13-center Lennard-Jones dipole-dipole cluster (μD=→ 0.5 au)

DM Pav, E Curotto - The Journal of chemical physics, 2005‏ - pubs.aip.org
We investigate the thermodynamic behavior of the thirteen center uniform Lennard-Jones
dipole-dipole cluster [(LJDD) 13] for a wide range of dipole moment strengths. We find a …

Implicit restart Lanczos as an eigensolver

R Rajaie Khorasani, RS Dumont - … Review E—Statistical, Nonlinear, and Soft …, 2009‏ - APS
This paper investigates the efficiency of the implicit restart Lanczos and simple (without
reorthogonalization) Lanczos algorithms, as eigensolvers for large scale computations in …

A structurally driven spectral transform Lanczos method for mixed quantum—classical canonical simulations (MQCC): the thermodynamics of Kr10–H and the …

JH Skone, E Curotto - Journal of Molecular Structure: THEOCHEM, 2003‏ - Elsevier
We develop and test an approximate approach for canonical simulations of weakly bound
atomic or molecular systems for which some degrees of freedom can be treated separately …