Introduction to density functional theory
0800-INDEFUT
1) Introduction: Operators, atomic units, molecular Hamiltonian, and Born-Oppenheimer approximation.
2) General introduction of wave-function theory methods (the Hartree-Fock, Many-Body Perturbation Theory, Coupled Cluster Methods, Configuation Interaction Metrods). Introduction of basis quantities: electron density, pair density, one-body reduced density matrix, two-body reduced density matrix
3) General introduction to density functionl method
- Thomas-Fermi-Diract model
- Orbital-Free density functional theory
- the Hohenberg-Kohn theorems
- v- and N-representbility
- Kohn-Sham Density Functional Theory
- exchange-correlation functional
- exchange-correlation potential
- ab initio density functional theory
- optimized effective potential method
- adiabatic connection methods
Total student workload
Contact hours with teacher:
- participation in lectures - 30 hrs
Self-study hours:
- preparation for lectures - 30 hrs
- reading literature - 5 hrs
- preparation for examination - 5 hrs
In total 70 hrs (3 ECTS)
Learning outcomes - knowledge
W1: has advanced knowledge of the current state-of-the-art in quantum chemistry method with special focus on density functional theory methods
W2: is acquainted with working principles of quantum chemistry
W3: is familiar with current directions in density functional theory
W4: understand the differences between density functional and wave function theory methods
W1-W4 implement the following directional effects:
K_W02 dla AS,
K_W04 dla F,
K_W01 dla FT
Learning outcomes - skills
U1: is capable to formulate and derive the basic equations in density functional theory
U2: knows the concepts lying behind the construction of exchange-correlation functionals in the Kohn-Sham framework
U3: knows how to choose the right exchange-correlation functional for a given chemical or physical problem
U1-U3 implement the following directional effects:
K_U01 dla F,
K_U01 dla FT
Learning outcomes - social competencies
K1: understands the significance and importance of quantum mechanics (i.e. wave-function and density function theory methods) in daily life
K2: is aware of about the possible application of density functional theory to real life problems, its limitation and accuracy
K3: is capable of select proper exchange-correlation functional to given problem taking into accurate the computational scaling of method
K4: can communicate and collaborate with theoreticians, as well as communicate to a general audience the relevance of density functional theory and quantum chemistry
K1-K4 implement the following directional effects:
K_K01 dla AS,
K_K01 dla F,
K_K01 dla FT
Expository teaching methods
- informative (conventional) lecture
Type of course
elective course
Prerequisites
Basic knowledge of quantum mechanics
Course coordinators
Assessment criteria
Assessment methods:
- written exam: W1-W4, U1-U3
fail- below 50%
satisfactory- 50-59.9%
satisfactory plus: 60-69.9%
good: 70-79.9%
good plus: 80-89.9%
very good: 90-100 %
Additional information
Additional information (registration calendar, class conductors,
localization and schedules of classes), might be available in the USOSweb system: