MATDCAL: A First Principles Package for Nanoelectronics Modeling

Author

Ning, Zhanyu ; Guo, Hong

Author_Institution

Centre for the Phys. of Mater. & Dept. of Phys., McGill Univ., Montreal, QC

fYear

2008

fDate

9-11 June 2008

Firstpage

16

Lastpage

16

Abstract

We report an ab initio software package MATDCAL for investigating electronic transport properties in nano electronic devices. MATDCAL is based on carrying out real space density functional theory (DFT) within the Keldysh nonequilibrium Green function (NEGF) framework. The code is mainly written in MATLAB, combining with numerically intensive part in Java for efficiency. In order to realize parallelization in MATLAB, we have implemented a C-interface in MATLAB to link to MPI. MATDCAL is the first MATLAB-based electronic package for nanoelectronics research that is based on atomistic first principles. We report some implementation issues using MATLAB for large scale physics computation. Several examples will be given on quantum transport analysis of nano-scale devices.

Keywords

Green´s function methods; ab initio calculations; density functional theory; electron transport theory; electronic engineering computing; mathematics computing; nanotechnology; C-interface; Java; Keldysh nonequilibrium Green function framework; MATDCAL; MATLAB; MPI; ab initio software package; density functional theory; electronic transport properties; first principles package; nanoelectronic devices; nanoelectronics modeling; Computer languages; Density functional theory; Electronics packaging; Green function; Java; Large-scale systems; MATLAB; Mathematical model; Nanoelectronics; Software packages; DFT; MATDCAL; MATLAB; MPI;

fLanguage

English

Publisher

ieee

Conference_Titel

High Performance Computing Systems and Applications, 2008. HPCS 2008. 22nd International Symposium on

Conference_Location

Quebec City, Que.

ISSN

1550-5243

Print_ISBN

978-0-7695-3250-9

Type

conf

DOI

10.1109/HPCS.2008.35

Filename

4556065