Who is Who in Density Functional Theory

Schrödinger

Max Born and Robert

Oppenheimer Hartee and Fock
 Introduction to Density Functional Theory

✓ The calculation of physical and chemical properties of multi- particle systems (atoms,
molecules or solids) require the exact determination of electronic structure and total
energy of these systems.
✓ Schrödinger eq. successfully explains the electronic structure of simple systems and
numerically exact solutions are found for small no. of atoms and molecules.

✓ In 1965, Kohn and Sham formulated a theory

concerning 3-dimensional electron density and energy
functionals.

✓Electron density n(r) plays central role instead of wave

function ψ(r). The problem of many-interacting particles
system in static potential is reduced to non-interacting
single particle system in an effective potential.
Magnetostatics in
Matters
Atomic Origin of Magnetism
Origin of Magnetism

This is classical way of

looking at a quantum effect !
Due to Electrons

Spin of the nucleus Orbital motion of electrons Spin of electrons

Small effect

i) Nuclear spin (which is slow and has a small contribution to the overall magnetic effect)
Note: at very low temperatures magnetism due to nuclear spin may become important

ii) Spin of electrons

iii)Orbital motion of electrons around the nucleus.

The magnetic moment due to spin is equal to the magnetic moment due to orbital motion (in the
first Bohr orbit) and is approximately expressed in terms of the Bohr magneton (µB):
eh
MBB = BB = = 9.27 10 −24 Am 2
4 m
 Origin of Magnetism

Understanding magnetism (and formulating theories) to understand the effects observed:

• Direct coupling → Moments (spin, orbital motion, nuclear) localized to an

atom and their direct interaction with moments in neighbouring atoms

• Mediated interaction →Moments (magnetism) arising from itinerant

electrons in the bands of metals (with the possibility of mediation of
interaction via free electrons).
• Superexchange → Local magnetic moments interacting with other local
moments via the mediation of non-magnetic elements (super-exchange)
e.g. antiferromagnetism in MnO.

• Effect of external magnetic fields

Diamagnetism and Pauli paramagnetism are effects of external magnetic fields and do not arise
independently from fundamental atomic entities
THANK YOU !!