|
NanoLab
Virtual NanoLab can be used to study the eletronic
structure and electron transport in a variety of different systems,
such as molecules, periodic systems (crystals, carbon nanotubes,
surfaces), and two-probe systems.
The program can use both semi-empirical and first
principles or ab
initio methods . In the latter case, the
calculations are performed without any user input except the geometry
of the system, and some accuracy parameters. This unique combination of
different methods accessible from the same graphical interface makes
Virtual NanoLab an extremely versatile tool for all kinds of
calculations of nanoscale systems.
The main unique feature of the algorithms used in
Virtual NanoLab is that they can treat open systems, in which a current
of electrons flows through the system. In this way, it is possible to
calculate the transmission spectrum and the current;voltage
characteristics of nanoscale transport devices.
The numerical engine behind Virtual NanoLab is the
Atomistix Tool Kit (ATK), a set of state-of-the-art electronic
structure methods integrated into the same software design. The basis
of ATK is the non-equilibrium Green's function (NEGF) and density
functional theory (DFT) software.
The main features of ATK which are also available
in Virtual NanoLab are:
- Self-consistent DFT description of molecules,
crystals and two-probe systems
- NEGF algorithm with complex contour integration
- Transmission spectrum and density of states
(DOS) for two-probe systems
- Current&endash;voltage characteristics of
two-probe systems
- Molecular orbitals, Bloch states, electron
density and effective potentials
- k-point sampling of crystal and two-probe
systems
- Database of numerical basis sets and
pseudopotentials
Virtual NanoLab itself can be seen as a graphical
front-end to ATK, and contains tools which allow the user to interact
with the advanced numerical methods through an intuitive interface.
These tools, or instruments, are described on a separate page.
Seascape Scientific Partner: QuantumWise
|
