DNR LIU-2019-02904

1(10)

Computational Physics
Programme course
6 credits
Beräkningsfysik
TFYA90
Valid from: 2020 Spring semester

Determined by
Board of Studies for Electrical Engineering,
Physics and Mathematics

Date determined
2019-09-23

LINKÖPING UNIVERSITY
FACULTY OF SCIENCE AND ENGINEERING
LINKÖPING UNIVERSITY COMPUTATIONAL PHYSICS
FACULTY OF SCIENCE AND ENGINEERING 2(10)

Main field of study

Applied Physics, Physics

Course level
Second cycle

Advancement level
A1X

Course offered for

Master's Programme in Physics and Nanoscience
Master's Programme in Materials Science and Nanotechnology
Applied Physics and Electrical Engineering - International, M Sc in Engineering
Applied Physics and Electrical Engineering, M Sc in Engineering

Specific information
Some overlap with TFYA50

Entry requirements
Note: Admission requirements for non-programme students usually also include admission
requirements for the programme and threshold requirements for progression within the
programme, or corresponding.

Prerequisites
Thermodynamics and statistical mechanics (TFYA12) and Quantum Mechanics
(TFFY54), or corresponding courses that cover the same material and prerequisites. Also,
basic understanding of computers and computer programming.

Intended learning outcomes

The course is an introduction to modern computational methods currently used in
LINKÖPING UNIVERSITY COMPUTATIONAL PHYSICS
FACULTY OF SCIENCE AND ENGINEERING 3(10)

physics, materials science, quantum chemistry, and biology. The course covers the
principles underlying both classical and quantum mechanical simulations, the core
components of computational software, and practical examples. Included are classical and
ab-inito Monte Carlo and Molecular Dynamics, variational calculus, many-particle
quantum mechanics, and density functional theory (DFT). These methods are used
extensively in fundamental research and for more applied tasks, e.g., the simulation of
crystal growth, the design of new pharmaceuticals, and biotechnology, in both academia
and industry. After completion of the course the student will be able to:
Master the basic concepts and theories in computational physics based both on
classical and quantum mechanical methods.
Understand the main components of computer programs used for simulating
matter systems and for finding numerical solutions to many-particle problems in
quantum mechanics.
Run computer software to predict properties of materials and molecular systems.

Course content
The course is about the theory and application of computer simulation of both classical
and quantum mechanical many-body systems. Following a review of the principles of
statistical mechanics underlying computer simulations, the Monte Carlo (MC) and
Molecular Dynamics (MD) techniques are introduced. Topics discussed include MC
integration, importance sampling, the Metropolis method, integration of equations of
motion for many-body systems in MD, the Verlet algorithm, and MC and MD in various
statistical ensembles. An introduction to calculus of variations and many-particle quantum
mechanics is given, and then Hartree, Hartree-Fock, and Density Functional Theory
methods are derived and discussed, as well as, ab-intio Molecular Dynamics. The course
covers the underlying theoretical concepts of these topics, an overview of how they are
implemented in computational software, and some examples of how the methods are
used. The course has four computer laborations with hands-on exercises for working
with this type of computational software; generating data, analyzing, and visualizing the
results.

Teaching and working methods

Theory part (22 h) and computer laborations (4x4 h)

Examination
UPG1 Written Assignments U, 3, 4, 5 4 credits
LAB1 Laboratory Work U, G 2 credits
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Grades
Four-grade scale, LiU, U, 3, 4, 5

Department
Institutionen för fysik, kemi och biologi

Director of Studies or equivalent

Magnus Boman

Examiner
Davide Sangiovanni

Course website and other links

http://www.ifm.liu.se/undergrad/fysikgtu/coursepage.html?selection=all&sort=kk

Education components
Preliminary scheduled hours: 38 h
Recommended self-study hours: 122 h

Course literature
Books

M.P. Allen & D. J. Tildesley, Computer Simulation of Liquids Oxford Science

Publications
ISBN: ISBN 0-19-855645-4

Compendiums

Irina Yakymenko, Lecture notes on Computational Physics for Quantum Mechanical

Many-Particle Systems
LINKÖPING UNIVERSITY COMPUTATIONAL PHYSICS
FACULTY OF SCIENCE AND ENGINEERING 5(10)

Common rules
Course syllabus
A syllabus must be established for each course. The syllabus specifies the aim and
contents of the course, and the prior knowledge that a student must have in order to
be able to benefit from the course.

Timetabling
Courses are timetabled after a decision has been made for this course concerning its
assignment to a timetable module.

Interrupting a course
The vice-chancellor’s decision concerning regulations for registration, deregistration
and reporting results (Dnr LiU-2015-01241) states that interruptions in study are to
be recorded in Ladok. Thus, all students who do not participate in a course for
which they have registered must record the interruption, such that the registration on
the course can be removed. Deregistration from a course is carried out using a web-
based form: https://www.lith.liu.se/for-studenter/kurskomplettering?l=en.

Cancelled courses
Courses with few participants (fewer than 10) may be cancelled or organised in a
manner that differs from that stated in the course syllabus. The Dean is to deliberate
and decide whether a course is to be cancelled or changed from the course syllabus.

Guidelines relating to examinations and

examiners
For details, see Guidelines for education and examination for first-cycle and second-
cycle education at Linköping University,
http://styrdokument.liu.se/Regelsamling/VisaBeslut/917592.
An examiner must be employed as a teacher at LiU according to the LiU Regulations
for Appointments (https://styrdokument.liu.se/Regelsamling/VisaBeslut/622784). For
LINKÖPING UNIVERSITY COMPUTATIONAL PHYSICS
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courses in second-cycle, the following teachers can be appointed as examiner:

Professor (including Adjunct and Visiting Professor), Associate Professor (including
Adjunct), Senior Lecturer (including Adjunct and Visiting Senior Lecturer), Research
Fellow, or Postdoc. For courses in first-cycle, Assistant Lecturer (including Adjunct
and Visiting Assistant Lecturer) can also be appointed as examiner in addition to
those listed for second-cycle courses. In exceptional cases, a Part-time Lecturer can
also be appointed as an examiner at both first- and second cycle, see Delegation of
authority for the Board of Faculty of Science and Engineering.

Forms of examination
Examination
Written and oral examinations are held at least three times a year: once immediately
after the end of the course, once in August, and once (usually) in one of the re-
examination periods. Examinations held at other times are to follow a decision of the
board of studies.
Principles for examination scheduling for courses that follow the study periods:
courses given in VT1 are examined for the first time in March, with re-
examination in June and August
courses given in VT2 are examined for the first time in May, with re-
examination in August and October
courses given in HT1 are examined for the first time in October, with re-
examination in January and August
courses given in HT2 are examined for the first time in January, with re-
examination in March and in August.
The examination schedule is based on the structure of timetable modules, but there
may be deviations from this, mainly in the case of courses that are studied and
examined for several programmes and in lower grades (i.e. 1 and 2).
Examinations for courses that the board of studies has decided are to be held in
alternate years are held three times during the school year in which the course is given
according to the principles stated above.
Examinations for courses that are cancelled or rescheduled such that they are not
given in one or several years are held three times during the year that immediately
follows the course, with examination scheduling that corresponds to the scheduling
LINKÖPING UNIVERSITY COMPUTATIONAL PHYSICS
FACULTY OF SCIENCE AND ENGINEERING 7(10)

that was in force before the course was cancelled or rescheduled.

When a course is given for the last time, the regular examination and two re-
examinations will be offered. Thereafter, examinations are phased out by offering
three examinations during the following academic year at the same times as the
examinations in any substitute course. If there is no substitute course, three
examinations will be offered during re-examination periods during the following
academic year. Other examination times are decided by the board of studies. In all
cases above, the examination is also offered one more time during the academic year
after the following, unless the board of studies decides otherwise.
If a course is given during several periods of the year (for programmes, or on
different occasions for different programmes) the board or boards of studies
determine together the scheduling and frequency of re-examination occasions.

Registration for examination

In order to take an examination, a student must register in advance at the Student
Portal during the registration period, which opens 30 days before the date of the
examination and closes 10 days before it. Candidates are informed of the location of
the examination by email, four days in advance. Students who have not registered for
an examination run the risk of being refused admittance to the examination, if space is
not available.
Symbols used in the examination registration system:
** denotes that the examination is being given for the penultimate time.
* denotes that the examination is being given for the last time.

Code of conduct for students during examinations

Details are given in a decision in the university’s rule book:
http://styrdokument.liu.se/Regelsamling/VisaBeslut/622682.

Retakes for higher grade

Students at the Institute of Technology at LiU have the right to retake written
examinations and computer-based examinations in an attempt to achieve a higher
grade. This is valid for all examination components with code “TEN” and "DAT".
LINKÖPING UNIVERSITY COMPUTATIONAL PHYSICS
FACULTY OF SCIENCE AND ENGINEERING 8(10)

The same right may not be exercised for other examination components, unless
otherwise specified in the course syllabus.
A retake is not possible on courses that are included in an issued degree diploma.

Retakes of other forms of examination

Regulations concerning retakes of other forms of examination than written
examinations and computer-based examinations are given in the LiU guidelines for
examinations and examiners,
http://styrdokument.liu.se/Regelsamling/VisaBeslut/917592.

Plagiarism
For examinations that involve the writing of reports, in cases in which it can be
assumed that the student has had access to other sources (such as during project
work, writing essays, etc.), the material submitted must be prepared in accordance
with principles for acceptable practice when referring to sources (references or
quotations for which the source is specified) when the text, images, ideas, data, etc.
of other people are used. It is also to be made clear whether the author has reused
his or her own text, images, ideas, data, etc. from previous examinations, such as
degree projects, project reports, etc. (this is sometimes known as “self-plagiarism”).
A failure to specify such sources may be regarded as attempted deception during
examination.

Attempts to cheat
In the event of a suspected attempt by a student to cheat during an examination, or
when study performance is to be assessed as specified in Chapter 10 of the Higher
Education Ordinance, the examiner is to report this to the disciplinary board of the
university. Possible consequences for the student are suspension from study and a
formal warning. More information is available at
https://www.student.liu.se/studenttjanster/lagar-regler-rattigheter?l=en.

Grades
The grades that are preferably to be used are Fail (U), Pass (3), Pass not without
distinction (4) and Pass with distinction (5).
LINKÖPING UNIVERSITY COMPUTATIONAL PHYSICS
FACULTY OF SCIENCE AND ENGINEERING 9(10)

1. Grades U, 3, 4, 5 are to be awarded for courses that have written

examinations.
2. Grades Fail (U) and Pass (G) may be awarded for courses with a large
degree of practical components such as laboratory work, project work and
group work.
3. Grades Fail (U) and Pass (G) are to be used for degree projects and other
independent work.

Examination components
1. Grades U, 3, 4, 5 are to be awarded for written examinations (TEN).
2. Examination components for which the grades Fail (U) and Pass (G) may be
awarded are laboratory work (LAB), project work (PRA), preparatory
written examination (KTR), oral examination (MUN), computer-based
examination (DAT), home assignment (HEM), and assignment (UPG).
3. Students receive grades either Fail (U) or Pass (G) for other examination
components in which the examination criteria are satisfied principally through
active attendance such as other examination (ANN), tutorial group (BAS) or
examination item (MOM).
4. Grades Fail (U) and Pass (G) are to be used for the examination components
Opposition (OPPO) and Attendance at thesis presentation (AUSK) (i.e. part
of the degree project).
For mandatory components, the following applies: If special circumstances prevail,
and if it is possible with consideration of the nature of the compulsory component, the
examiner may decide to replace the compulsory component with another equivalent
component. (In accordance with the LiU Guidelines for education and examination
for first-cycle and second-cycle education at Linköping University,
http://styrdokument.liu.se/Regelsamling/VisaBeslut/917592).
For written examinations, the following applies: If the LiU coordinator for students
with disabilities has granted a student the right to an adapted examination for a
written examination in an examination hall, the student has the right to it. If the
coordinator has instead recommended for the student an adapted examination or
alternative form of examination, the examiner may grant this if the examiner assesses
that it is possible, based on consideration of the course objectives. (In accordance
with the LiU Guidelines for education and examination for first-cycle and second-
cycle education at Linköping University,
http://styrdokument.liu.se/Regelsamling/VisaBeslut/917592).
LINKÖPING UNIVERSITY COMPUTATIONAL PHYSICS
FACULTY OF SCIENCE AND ENGINEERING 10(10)

The examination results for a student are reported at the relevant department.

Regulations (apply to LiU in its entirety)

The university is a government agency whose operations are regulated by legislation
and ordinances, which include the Higher Education Act and the Higher Education
Ordinance. In addition to legislation and ordinances, operations are subject to several
policy documents. The Linköping University rule book collects currently valid
decisions of a regulatory nature taken by the university board, the vice-chancellor
and faculty/department boards.
LiU’s rule book for education at first-cycle and second-cycle levels is available at
http://styrdokument.liu.se/Regelsamling/Innehall/Utbildning_pa_grund-
_och_avancerad_niva.