Annexure CD 01

FORMAT FOR COURSE CURRICULUM

Course Title: ATOMISTIC MODELLING OF NANOMATERIALS AND NANODEVICES

Course Code:

Credit Units:

P/S

SW/F
W

TOTAL
CREDIT
UNITS
4

Course Objectives: To provide fundamental understanding of theoretical and computational techniques and its application to study nanomaterials and
nanodevices. Specifically emphasis will be given on how to use simulations effectively, intelligently, and cohesively to predict properties that occur at the
nanoscale for real systems.
Pre-requisites: Basic understanding in quantum mechanics, statistical mechanics, mathematical methods, nanomaterials and nanodevices
Student Learning Outcomes: Students will gain through knowledge on the fundamentals of computational problem-solving techniques which are used to
understand and predict properties of nanomaterials and nanodevices.
Course Contents/Syllabus:
Weightage
Module I : Introduction
Descriptors/Topics :
Introduction: Historical Perspective - Computer Experiments, A brief review of the numerical techniques - interpolations, differentiation,
integration; nonlinear equations, Newtons method, root finding; Differential equations, Eulers method, the Runge-Kutta method, Linux
operating system, Atomistic and related softwares
Module II: Computational Quantum Mechanics
Descriptors/Topics
Introductory Concepts, Brief review of Schrdinger equation, Born-Oppenheimer approximation, the variational principle and the matrix
eigenvalue problem, spin orbitals, molecular orbital theory, valence bond theory, many body problem, Hartree-Fock (HF) theory, Basis sets, HF
- calculations
Density Functional Theory (DFT), DFT calculations - Energy minimization
Modeling solids with DFT - density of states (DOS), band structure, beyond density functional theory - Excited state properties : TDDFT
Module III : Monte Carlo Method
Descriptors/Topics
Introduction to Monte Carlo Methods - Metropolis and Random numbers, Monte Carlo and Kinetic Monte Carlo, Quantum Monte Carlo

15

25

20

Module IV : Molecular Dynamics

Descriptors/Topics
Introduction to Molecular Dynamics(MD), Density Functional Tight-Binding MD, capturing rare events, intra - and intermolecular potentials

15

Module V : Applications of computational techniques to Nanomaterials and Nanodevices

Descriptors/Topics
Modeling growth and synthesis of nanomaterials, Computing properties of nanomaterials, computing electronic transport in nanostructures

25

Pedagogy for Course Delivery: Lecture and Computer Simulations in Lab

Lab/ Practicals details, if applicable:
List of Experiments:

DFT Calculations: Energy minimization of model nanoparticles

Band structure calculations of model nanoparticles using DFT
DFTB MD Simulations
Atomistic MD simulations for large model systems
Monte Carlo simulation of a classical liquid
Electronic Transport Calculations on model nano structures

Assessment/ Examination Scheme:

Theory L/T (%)

Lab/Practical/Studio (%)

End Term Examination

70

30

70

Theory Assessment (L&T):

Continuous Assessment/Internal Assessment
Components (Drop down)

End Term Examination

MT/CT

S/V/Q

HA

EE

15

70

Weightage (%)

Lab/ Practical/ Studio Assessment:

Continuous Assessment/Internal Assessment

Components (Drop down)
Weightage (%)

End Term Examination

CALULATIONS

OUTPUT /ANALYSIS

VIVA

10

10

EE

70

Text & References:

Computational Nanoscience (RSC Theoretical and Computational Chemistry) year 2011

Nano Structures: Theory & Modeling, year 2004
Computational Physics, J.M. Thijsen
Modeling Materials, E. Tadmor and R. Miller
Essentials of Computational Chemistry, C.J. Cramer
Interatomic Forces in Condensed Matter, M. Finnis
Handbook of Theoretical and Computational Nanotechnology, M. Rieth and W. Schommers.
From Atom to Transistor - Supriyo Datta

Any other Study Material:

http://www.dftb-plus.info/
http://www.quantum-espresso.org/
http://departments.icmab.es/leem/siesta/
http://www.cp2k.org/
http://lammps.sandia.gov/
www.nanhub.org