ABOUT THE COURSE :The course deals with the fundamental of many-body methods. We are going to derive equations starting from postulates and discuss their implication in calculation of structure, property and spectra of atoms and molecules. The course will help students working in computation physics and chemistry to make sense of their computed results.INTENDED AUDIENCE : Senior Bachelor, Master and Ph.D. students.INDUSTRY SUPPORT : Schrodinger Inc, Gaussian Inc.
Many body methods in quantum chemistry
NPTEL and Indian Institute of Technology Bombay via Swayam
This course may be unavailable.
Overview
Syllabus
Week 1:
Lecture 1 :Overview of basics of quantum Mechanics
Lecture 2 : Introduction to slater determinants
Lecture 3 : Form of the exact wave function
Week 2:
Lecture 4 : Variation Method
Lecture 5: Slaters Rules for Matrix elements
Lecture 6: Expectation value of Hamiltonian in single Determinant
Week 3:
Lecture 7: Derivation of Hartree Fock equation
Lecture 8: Derivation of Canonical Hartree Fook equation
Lecture 9: Orbital Energies and their interpretation
Week 4:
Lecture 10: Spin Integrated from of Hartree Fock equation for closed shell systems
Lecture 11: Hartree Fock Roothaan Equation and introduction of symmetry of two electron integrals
Lecture 12: Expression of Fock in terms of atomic integrals
Week 5:
Lecture 13: Roothaan equation in orthonomalized basic
Lecture 14: Change density bond order matrix population analysis
Lecture 15: Dipole moment introduction of basis set
Week 6:
Lecture 16 : Details of Basic sets
Lecture 17: Brillouins Theory
Lecture 18: Dissociation of Hydrogen Molecule RHF Problem
Week 7:
Lecture 19 : Inadequacies of Restricted Hartree Fook
Lecture 20: Introduction to Correlation energy
Lecture 21: Hartree Fook Perturbation Theory
Week 8:
Lecture 22: Derivation of first order perturbation wave function for ground state
Lecture 23: Derivation of second order Perturbation energy
Lecture 24: Physical Insight of pair correlation theory
Week 9:
Lecture 25: Introduction to configuration interaction method
Lecture 26: Configuration interaction method structure of Hamiltonian matrix
Lecture 27: Configuration interaction with only excited configuration
Week 10:
Lecture 28: Configuration interaction DCI in matrix from and single + double CI
Lecture 29: D-CI for Non - Interacting Hydrogen Molecules
Lecture 30: Size Consistency problem and N-dependence of D-CI correlation Energy
Week 11:
Lecture 31: Introduction to Second quantization
Lecture 32: Anti communication rules of second quantizes operates and operators in second quantization
Lecture 33: Diagrammatic representation of perturbation energy
Week 12:
Lecture 34: coupled cluster method
Lecture 35: Static correlation and introduction to multi-reference problem
Lecture 36: Introduction to MCSCF based methods
Lecture 1 :Overview of basics of quantum Mechanics
Lecture 2 : Introduction to slater determinants
Lecture 3 : Form of the exact wave function
Week 2:
Lecture 4 : Variation Method
Lecture 5: Slaters Rules for Matrix elements
Lecture 6: Expectation value of Hamiltonian in single Determinant
Week 3:
Lecture 7: Derivation of Hartree Fock equation
Lecture 8: Derivation of Canonical Hartree Fook equation
Lecture 9: Orbital Energies and their interpretation
Week 4:
Lecture 10: Spin Integrated from of Hartree Fock equation for closed shell systems
Lecture 11: Hartree Fock Roothaan Equation and introduction of symmetry of two electron integrals
Lecture 12: Expression of Fock in terms of atomic integrals
Week 5:
Lecture 13: Roothaan equation in orthonomalized basic
Lecture 14: Change density bond order matrix population analysis
Lecture 15: Dipole moment introduction of basis set
Week 6:
Lecture 16 : Details of Basic sets
Lecture 17: Brillouins Theory
Lecture 18: Dissociation of Hydrogen Molecule RHF Problem
Week 7:
Lecture 19 : Inadequacies of Restricted Hartree Fook
Lecture 20: Introduction to Correlation energy
Lecture 21: Hartree Fook Perturbation Theory
Week 8:
Lecture 22: Derivation of first order perturbation wave function for ground state
Lecture 23: Derivation of second order Perturbation energy
Lecture 24: Physical Insight of pair correlation theory
Week 9:
Lecture 25: Introduction to configuration interaction method
Lecture 26: Configuration interaction method structure of Hamiltonian matrix
Lecture 27: Configuration interaction with only excited configuration
Week 10:
Lecture 28: Configuration interaction DCI in matrix from and single + double CI
Lecture 29: D-CI for Non - Interacting Hydrogen Molecules
Lecture 30: Size Consistency problem and N-dependence of D-CI correlation Energy
Week 11:
Lecture 31: Introduction to Second quantization
Lecture 32: Anti communication rules of second quantizes operates and operators in second quantization
Lecture 33: Diagrammatic representation of perturbation energy
Week 12:
Lecture 34: coupled cluster method
Lecture 35: Static correlation and introduction to multi-reference problem
Lecture 36: Introduction to MCSCF based methods
Taught by
Prof. Sourav Pal, Prof. Achintya Kumar Dutta
