5 papers
All-electron density functional theory and time-dependent density functional theory with high-order finite elements
Lauri Lehtovaara, Ville Havu, Martti Puska
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite elemen…
Three real-space discretization techniques in electronic structure calculations
T. Torsti, T. Eirola, J. Enkovaara +13
A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the rel…
First principles electron transport: finite-element implementation for nanostructures
Paula Havu, Ville Havu, Martti J. Puska +3
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demand…
Electron transport through quantum wires and point contacts
Paula Havu, Martti Puska, Risto Nieminen +1
We have studied quantum wires using the Green's function technique and the density-functional theory, calculating the electronic structure and the conductance. All the numerics are…
Non-Equilibrium Electron Transport in Two-Dimensional Nano-Structures Modeled by Green's Functions and the Finite-Element Method
Paula Havu, Ville Havu, Martti Puska +1
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherent…