Title :
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
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;
Conference_Titel :
High Performance Computing Systems and Applications, 2008. HPCS 2008. 22nd International Symposium on
Conference_Location :
Quebec City, Que.
Print_ISBN :
978-0-7695-3250-9
DOI :
10.1109/HPCS.2008.35
