PH-429: DENSITY FUNCTIONAL THEORY

ASSIGNMENT-01
Submission Deadline: September 22, 2023 (Max. Marks: 75)

1. Write down the Hamiltonian of a many-body system and explain its each terms. [3]
2. What is the Born-Oppenheimer approximation in quantum mechanics? Write down the
many-body Hamiltonian after applying the Born-Oppenheimer approximation. [2+1]
3. (a) What is functional? Explain and define. [3]
(b) What do you mean by linear and nonlinear functionals? Explain types of nonlinear
functionals with examples. [2+2]
(c) Provide four examples of density functionals. [2]
4. Define observables. How an observable is measured in quantum mechanics? Write an
equation of measurement of an observable for N electron system. [1+1+1]
5. Explain in brief how an observable can be represented as a functional of external
potential (Vext )? [3]
6. Considering one-body operator, two-body operator and the kinetic energy operator, show
that the best choice for an observable be a functional of one-body density. [5]
7. Define functional derivative. Derive 1st order and 2nd order functional derivatives. [1+5]
8. Derive the first order functional derivative for the following functional:

[5]
9. State and prove the Hohenberg-Kohn (HK) first theorem in DFT. [1+5]
10. State and prove the Hohenberg-Kohn (HK) second theorem in DFT. [1+5]
11. What is the Hohenberg-Kohn functional (FHK)? Why FHK is called a universal functional?
[2+1]
12. (a) What is the Thomas-Fermi approximation for kinetic energy functional (TTF[n])? [1]
(b) Write down the equation for Thomas-Fermi energy functional (ETF[n]). [1]
(c) Applying energy minimization procedure (Lagrange multiplier technique) determine
the Thomas-Fermi equation. [3]

10. (a) Define 'Exchange energy' and 'Correlation energy' terms. [2]
(b) What is Dirac exchange energy functional? Write down the Thomas-Fermi-Dirac (TFD)
energy functional (ETFD[n]). [1+1]

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 (c) What is the Weizsäcker correction term in Thomas-Fermi's kinetic energy functional?
Write down the Thomas-Fermi-Dirac-Weizsäcker (TFDW) energy functional (ETFDW[n]).
[1+1)]
13. What do you understand for an 'Auxiliary system' to an actual system in quantum
mechanics? Discuss by framing a non-interacting auxiliary system (consider an 1D
infinite potential box) to an actual interacting system (say 1D harmonic oscillator).
[2+3]
14. Write Schrodinger equation for an actual (interacting) N electron system. Write an
auxiliary (non-interacting) equation to the same. Determine the auxiliary potential
(Vaux) in terms of electron density (n(r)). [1+1+2]
15. Considering the single particle Kinetic energy (Ts[n]) and Hartree energy (EHee[n]),
estimate the expression for Exchange-Correlation energy (Exc[n]). [3]

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