Cornell University

Department of Physics

Phys 480/680, Astro 690 January 26, 2004

Computational Physics, Spring 2004

Problem Set # 1

(Due TBD, in Computer Lab.)

Agenda and readings for the week of January 26:

Readings marked NR are from Numerical Recipes: The Art of Scientific Computing, 2$^{\mathrm nd}$ edition (in C). Readings marked LN are from the course lecture notes to be found at http://www.muchomas.lassp.cornell.edu/P480 .

• Lec1 01/27 (Tue): Course overview; Introduction to density functional theory.
  Reading: LN ``Overview of quantum mechanics ...'': 1, 2, 3.1-3.2

• Lec2 01/29 (Thu): General plan of attack for scientific computing; Kohn-Sham equations.
  Reading: LN: ``Overview of quantum mechanics ...'': 4,5

• Lec3 02/03 (Tue): Overview of self-consistent solution of Kohn-Sham equations; overview of numerical integration, trapezoidal rule.
  Reading: LN: ``Numerical Integration ...'' 1-2; NR 4.0-4.2.

• Lec 4 02/05 (Thu): Trapezoidal rule (contd); Richardson extrapolation; Simpson's rule; method of numerical change of variables
  Reading: LN: ``Numerical Integration ...'' 3-5

• Lab 1 TBD: Digit-shift tests; errors for $\int_0^1 \sqrt{x} \, dx$ and integrals of periodic functions, IEEE arithmetic, care for limiting cases

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