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[ 461GACTCP2V23 ] VL Computational Physics II
Versionsauswahl
Workload Education level Study areas Responsible person Hours per week Coordinating university
3 ECTS M2 - Master's programme 2. year Physics Robert E. Zillich 2 hpw Johannes Kepler University Linz
Detailed information
Original study plan Master's programme Physics 2025W
Learning Outcomes
Competences
Upon successful completion of the course, students are able to demonstrate a comprehensive understanding of simulation methods in physics (listed below), and can apply these methods. They are able to write computer programs to solve many-body problems from classical and quantum physics.

This lecture is building on topics introduced in the lecture and exercise Computational Physics I. It is methodologically complemented by the exercise Computational Physics II.

Skills Knowledge
Upon completing the course, students will possess the following skills. They are able to

  • understand mathematical derivations and formulations of numerical methods required for computer simulations (k2);
  • implement simulation methods in algorithms and computer programs (k3);
  • assess the numerical accuracy of the simulation methods and identify possible error sources (k4/k5);
  • describe, compare and distinguish the properties of different algorithms for many-body simulations, identifying their unique characteristics and common underlying principles (k2-k5).
During the course, students will acquire knowledge about numerical techniques concerning:

  • symplectic integrators for Newton’s equation of motion;
  • force fields and their efficient calculation;
  • molecular dynamics simulations within different ensembles;
  • diffusion, rare events (optional), autocorrelations and the fluctuation dissipation theorem;
  • Markov processes and the Metropolis algorithm;
  • Monte Carlo simulation methods for classical statistical mechanics in different ensembles;
  • quantum Monte Carlo methods for ground state and finite temperature simulations (optional).
Criteria for evaluation Evaluation criteria will be announced at the beginning of the semester.
Methods lecture on fundamental concepts of simulation methods with derivations and their implementation by algorithms/in computer codes
Language English
Study material M. P. Allen & D. J. Tildesley "Computer Simulations of Liquids", Oxford Science Pub.
D. Frenkel & B. Smit "Understanding Molecular Simulation", Academic Press
R. Guardiola in "Microscopic Quantum Many-Body Theories and their Applications", Lecture Notes in Physics, Springer
B. L. Hammond et al. "Monte Carlo Methods in Ab Initio Quantum Chemistry", World Scientific Pub.
Changing subject? No
Earlier variants They also cover the requirements of the curriculum (from - to)
TPMWTVOCOP2: VO Computational Physics II (2010S-2023S)
On-site course
Maximum number of participants -
Assignment procedure Direct assignment