TERM PAPER-2 SYLLABUS

UNIT -1 Discrete Functional Theory (DFT): Basic Theory, DFT as single body and many
body theory, Linear Scaling Techniques, Practical Considerations, Recommendations

UNIT -2 Exchange Correlation Function: exchange and correlation in DFT, Local density
approximation, Gradient expansion, Non locality: local density approximation, Exact exchange,
Orbital-dependent potential method

UNIT -3 Greens Function & Non-Equilibrium Greens Function : Hamiltonian equation,

Green's functions for solving inhomogeneous boundary value problems, Finding Green's
functions, Green's functions for the Laplacian, The NEGF Approach to Nano-Device Simulation,
Variational action functional, Connections with time-dependent density-functional theory.

UNIT -4 Coherent Transport & Non-Coherent Transport: Overview of Coherent Transport

& Non-Coherent Transport, Density matrix, Inflow/outflow, Transmission, Why does an atom
emits light? , Phonons

UNIT -5 Atom to Transistor & TranSIESTA: Atom to Transistor- Quantum Transport

equations, Physics of ohm’s law, Where is the heat dissipated? , Where is the voltage drop? ;
TranSIESTA - Brief description, Electrodes, TranSIESTA Options, Matching coordinates: basic
rules, Output, Utilities for analysis: TBtrans