The DFT section of "Quantum Chemistry" 7ed written by Levine is a good starting point.

If you want to dive into DFT theory, "A Chemist's Guide to Density Functional Theory" 2ed is the first book you should read.

Here is one very nice review:

Article Density functional theory: Its origins, rise to prominence, and future

Mr. Nandy,

DFT covers a lot of methods. Which DFT method you have reflected in mind?

Yes, I too had faced the same problem three years before when I entered into computational chemistry. I will tell how I managed to learned the basics:

1. First I started with reading the book by David Young: A Practical Guide for Applying Techniques to Real World Problems. (best book for those who has less background of mathematics like me, I have read this book around 10-12 times in last three years)

2. After that, I referred another good book/notes by Kieron Burke: The ABC of DFT by (http://dft.uci.edu/doc/g1.pdf). (My senior has given me, and I love reading this)

3. I also used to have two reference books that I selected from our library collections: Andrew Leach (Molecular Modeling) and Quantum Chemistry (Levine)

After reading, you just run the simple calculation and read the manual of the softwares carefully. I am sure, you will love the science and enjoy in doing the interpretations.

Happy Molecular Modeling and DFT

Cheers regards

athar

Try to read the following book, this book explains in an easy and smooth way:

Computational materials science: an-Introduction, second-Edition, for June Gunn Lee

An easy to read and insightful book is the one by Burke and friends "ABC of DFT"

http://dft.uci.edu/doc/g1.pdf

Dear Nandy,

You might want to have a look into this reference:

Article Introduction to Density Functional Theory: Calculations by H...

Good luck,

Flaviano

Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.

March, N. H. Electron Density Theory of Atoms and Molecules; Academic Press: New York, 1992

Mihai V. Putz in

Contributions within Density Functional Theory with Applications in Chemical Reactivity Theory and Electronegativity

ISBN-13: 978-1581121841, ISBN-10: 1581121849

For an easy to read and small book yet complete enough I suggest you read:

"Density Functional Theory: A Practical Introduction" By David Sholl, Janice A Steckel

Cheers!

The Density Functional Theory is simple enough stated also in the following books:

1. Wolfram Koch, Max C. Holthausen "A Chemist's Guide to Density Functional Theory" Wiley-VCH, 2001

2. Helmut Eschrig "The Fundamentals of Density Functional Theory" Vieweg+Teubner Verlag1996

3. John P. Perdew, Stefan Kurth "A Primer in Density Functional Theory"

Springer-Verlag Berlin Heidelberg, 2003

4. Holtje, Hans-Dieter "A Chemists Guide to Density Functional Theory" XVCH, 1997

https://en.wikipedia.org/wiki/Density_functional_theory

The easy way is A=B=C Hence A=C, A= Wave function, B=position, C=ground state electron density

Wave function is dependent on x,

Density also depends on x. Hence the density is equal to the wave function.

The iteration proceeds until near to this equality is achieved.For that only the LDA, GGA approximations are used.

I recommend the following reference:

Errol G. Lewars, "Computational Chemistry", Springer any edition that you have access.

I recommend to read @ Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.

Here are 2 excellent tutorials:

GAMESS: here is a tutorial for setting up DFT calculation using GAMESS: https://medium.com/modern-physics/tutorial-on-density-functional-theory-using-gamess-5c3e988f5f01

Quantum Espresso: here is a tutorial for setting up DFT calculation using Quantum Espresso:https://medium.com/modern-physics/tutorial-setting-up-and-running-a-dft-calculation-using-quantum-espresso-d7a2428495bd

You can see Contributions within Density Functional Theory with Applications in Chemical Reactivity Theory and Electronegativity