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AIDA: A tool for exhaustive enumeration of solutions to the quantized Frank-Bilby equation
08 Jan 2018 | | Contributor(s):: Ali Sangghaleh, Michael J. Demkowicz
We present a tool called Arrangement of Interface Dislocation Arrays (AIDA) for enumerating all dislocation networks that satisfy the quantized Frank-Bilby equation for any interface between cubic crystals with a single-atom basis, i.e. FCC/FCC, BCC/BCC, and FCC/BCC interfaces. The set of...
29 May 2014 | | Contributor(s):: Bryan M. Wong
Eckart Inertias: calculates effective Eckart inertias for large-amplitude torsions. The Eckart inertias are obtained by solving a system of transcendental equations using the Powell dogleg method. Since this system is highly nonlinear, analytical Jacobians have been implemented in the dogleg...
Pitzer Inertias: calculates effective Pitzer inertias for large-amplitude torsions
Mandelbrotx: plots interesting Mandelbrot-like sets. These codes make pretty nice pictures.
Franck-Condon Overlap Integrals
Franck-Condon Overlap Integrals: calculates the vibrational overlap integral between two nuclear wavefunctions using the formalism developed by Sharp and Rosenstock [J. Chem. Phys., 41, 3453 (1964)].
PAMELA (Pseudospectral Analysis Method with Exchange & Local Approximations)
PAMELA (Pseudospectral Analysis Method with Exchange & Local Approximations): calculates electronic energies, densities, wavefunctions, and band-bending diagrams for core-shell nanowires within a self-consistent Schrodinger-Poisson formalism.
MOSCNT: code for carbon nanotube transistor simulation
out of 5 stars
14 Nov 2006 | | Contributor(s):: Siyu Koswatta, Jing Guo, Dmitri Nikonov
Ballistic transport in carbon nanotube metal-oxide-semiconductor field-effect transistors (CNT-MOSFETs) is simulated using the Non-equilibrium Green’s function formalism. A cylindrical transistor geometry with wrapped-around gate and doped source/drain regions are assumed. It should be noted...
recursive algorithm for NEGF in Matlab
13 Nov 2006 | | Contributor(s):: Dmitri Nikonov, Siyu Koswatta
This zip-archive contains two Matlab functions for the recursive solution of the partial matrix inversion and partial 3-matrix multiplication used in the non-equilibrium Green’s function (NEGF) method.recuresealg3d.m- works for 3-diagonal matricesrecuresealgblock3d.m- works for 3-block-diagonal...
MATLAB Scripts for "Quantum Transport: Atom to Transistor"
15 Mar 2005 | | Contributor(s):: Supriyo Datta
Tinker with quantum transport models! Download the MATLAB scripts used to demonstrate the physics described in Supriyo Datta's book Quantum Transport: Atom to Transistor. These simple models are less than a page of code, and yet they reproduce much of the fundamental physics observed in...