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Teaching and Education


COURSE NUMBER:
PHYS 570-AA (21535)
TITLE:
COMPUTATIONAL ELECTRONIC STRUCTURE OF ATOMS, MOLECULES AND SOLIDS
SHORT RUNNING TITLE:
COMPUTAT ELECTRONIC STRUCTURE 

MEETING TIMES: SPRING SEMESTER, 2018 (TU & TH, 12:00 - 1:15 pm)

DESCRIPTION: 

This course will cover fundamental aspects of the quantum mechanical treatment of many electron systems. Emphasis will be given to the theory behind computational solutions to the Schrödinger equation for atomic, molecular and periodic (solid state) systems. In particular, the following topics will be included:

  • Representation of Wavefunctions for Identical Particles
  • Molecular Orbital Theory
  • Hartree Fock Theory
  • Density Functional Theory

In addition to the theoretical assignments, the course will include the implementation of computer programs for the numerical solution of representative systems. As such, this course can be used to fulfill the undergraduate laboratory requirement for physics majors.

Recommended Background  for Undergraduate Students:

  • Phys 460 (Quantum Mechanics I) & Phys 461 (Quantum Mechanics II)
  • Familiarity with programming in one of the following languages/packages: Fortran, c/c++, Matlab or Octave.

Recommended Background for Graduate Students:

  • Phys 660 (Quantum Mechanics I)
  • Familiarity with programming in one of the following languages/packages: Fortran, c/c++, Matlab or Octave.

Additional Information and Requirements:

Students should have knowledge of Quantum Mechanics, at the levels mentioned above or equivalent, prior to enrolling in this course. In addition, the instructor will review fundamental aspects of Quantum Mechanics, of particular relevance to the course, during the initial part of the semester. Students should have knowledge of computer programming (as indicated above) prior to enrolling in the class. No formal instruction in computer programming will be given as it is assumed that students have acquired those skills in their previous courses.

Questions and Inquiries: Please send e-mail to Prof. Jorge H. Rodriguez (jhrodrig@purdue.edu)


News About Our Research:

New Building Blocks for Molecular Spintronics

06-12-2014

Spin-dependent conduction properties have been predicted for a new class of molecular clusters.

The B3LYP-DD Methodology

02-02-2012

Computation of intermolecular interaction energies via Kohn-Sham density functional theory

Geometric Structure and 57Fe Mössbauer Parameters of Antiferromagnetic Reaction Intermediate of MMOH

11-21-2011

Prof. Rodriguez uses methods of computational quantum mechanics to investigate the biochemical function and structure of metal containing enzymes.

Spin-Orbit-Coupling Effects in (Bio)inorganic Complexes Studied with New Algorithm

07-28-2009

Our research group has implemented an accurate computational methodology for predicting the effects of spin-orbit coupling.

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