Solving large nonlinear generalized eigenvalue problems from Density Functional Theory calculations in parallel

Solving Large Nonlinear Generalized Eigenvalue Problems from Density Functional Theory Calculations in Parallel

The quantum mechanical ground state of electrons is described by Density Functional Theory, which leads to large minimization problems. An eecient minimization method uses a selfconsistent eld (SCF) solution of large eigenvalue problems. The iterative Davidson algorithm is often used, and we propose a new algorithm of this kind which is well suited for the SCF method, since the accuracy of the ...

Solving nonlinear eigenvalue problems

Solving Large-Scale Eigenvalue Problems on Vector Parallel Processors

We consider the development and implementation of eigen-solvers on distributed memory parallel arrays of vector processors and show that the concomitant requirements for vectorization and paralleliza-tion lead both to novel algorithms and novel implementation techniques. Performance results are given for several large-scale applications and some performance comparisons made with LAPACK and ScaL...

NH3 sensors based on novel TiO2/MoS2 nanocomposites: Insights from density functional theory calculations

Density functional theory calculations were performed to investigate the interactions of NH3 molecules with TiO2/MoS2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. Given the need to further comprehend the behavior of the NH3 molecules oriented between the TiO2 nanoparticle and MoS2 monolayer, we have geometrically optimized the complex systems ...

NH3 sensors based on novel TiO2/MoS2 nanocomposites: Insights from density functional theory calculations

Density functional theory calculations were performed to investigate the interactions of NH3 molecules with TiO2/MoS2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. Given the need to further comprehend the behavior of the NH3 molecules oriented between the TiO2 nanoparticle and MoS2 monolayer, we have geometrically optimized the complex systems ...