Computational Physics, 6 credits (TFYA90)

Beräkningsfysik, 6 hp

Main field of study

Applied Physics Physics

Level

Second cycle

Course type

Programme course

Examiner

Davide Sangiovanni

Director of studies or equivalent

Magnus Boman
Course offered for Semester Period Timetable module Language Campus VOF
6MFYS Physics and Nanoscience, Master's Programme (Teoretisk fysik) 3 (Autumn 2020) 2 4 English Linköping v
6MFYS Physics and Nanoscience, Master's Programme 3 (Autumn 2020) 2 4 English Linköping v
6MMSN Materials Science and Nanotechnology, Master's Programme 3 (Autumn 2020) 2 4 English Linköping v
6CYYI Applied Physics and Electrical Engineering - International, M Sc in Engineering, Japanese 7 (Autumn 2020) 2 4 English Linköping v
6CYYI Applied Physics and Electrical Engineering - International, M Sc in Engineering, Japanese (Applied physics -Theory, Modelling and Computation) 7 (Autumn 2020) 2 4 English Linköping o
6CYYI Applied Physics and Electrical Engineering - International, M Sc in Engineering, French 7 (Autumn 2020) 2 4 English Linköping v
6CYYI Applied Physics and Electrical Engineering - International, M Sc in Engineering, French (Applied physics -Theory, Modelling and Computation) 7 (Autumn 2020) 2 4 English Linköping o
6CYYI Applied Physics and Electrical Engineering - International, M Sc in Engineering, Chinese 7 (Autumn 2020) 2 4 English Linköping v
6CYYI Applied Physics and Electrical Engineering - International, M Sc in Engineering, Chinese (Applied physics -Theory, Modelling and Computation) 7 (Autumn 2020) 2 4 English Linköping o
6CYYI Applied Physics and Electrical Engineering - International, M Sc in Engineering, German 7 (Autumn 2020) 2 4 English Linköping v
6CYYI Applied Physics and Electrical Engineering - International, M Sc in Engineering, German (Applied physics -Theory, Modelling and Computation) 7 (Autumn 2020) 2 4 English Linköping o
6CYYI Applied Physics and Electrical Engineering - International, M Sc in Engineering, Spanish 7 (Autumn 2020) 2 4 English Linköping v
6CYYI Applied Physics and Electrical Engineering - International, M Sc in Engineering, Spanish (Applied physics -Theory, Modelling and Computation) 7 (Autumn 2020) 2 4 English Linköping o
6CYYY Applied Physics and Electrical Engineering, M Sc in Engineering (Applied Physics - Theory, Modelling and Computation) 7 (Autumn 2020) 2 4 English Linköping o
6CYYY Applied Physics and Electrical Engineering, M Sc in Engineering 7 (Autumn 2020) 2 4 English Linköping v

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 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

LAB1Laboratory WorkU, G2 credits
UPG1Written AssignmentsU, 3, 4, 54 credits

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

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

Books

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

ISBN: ISBN 0-19-855645-4

Compendia

Irina Yakymenko, Lecture notes on Computational Physics for Quantum Mechanical Many-Particle Systems
LAB1 Laboratory Work U, G 2 credits
UPG1 Written Assignments U, 3, 4, 5 4 credits

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 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 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". 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). 

  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).

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. 

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Name File name Description
Computational Physics_Syllabus_2020 Computational Physics_Syllabus_2020.pdf
A FORMULA FOR INCREASED STRENGTH IN TiN-BASED THIN FILMS MD_examples_of_code_implementation.pptx
untitled2 untitled2.mpg
Lecture_1 Lecture_1.pdf
Lecture_3 Lecture_3.pdf
Lecture_5 Lecture_5.pdf
Lecture_2 Lecture_2.pdf
untitled1 untitled1.mpg
untitled3 untitled3.mpg
Lecture_6 Lecture_6.pdf
Lecture_4 Lecture_4.pdf
Andrieu2003_Article_AnIntroductionToMCMCForMachine Andrieu2003_Article_AnIntroductionToMCMCForMachine.pdf
Force_matching_method_epl_26_8_005 Force_matching_method_epl_26_8_005.pdf
kirkpatrick1983 kirkpatrick1983.pdf
Supplemental_2019_Almyras_Materials Supplemental_2019_Almyras_Materials.pdf
2019_Almyras_Materials 2019_Almyras_Materials.pdf
LAB_Part_II_MDSINECURA LAB_Part_II_MDSINECURA.pdf
LAB_Part_I_MDSINECURA LAB_Part_I_MDSINECURA.pdf
Evaliuate_2019_document Evaliuate_2019_document.pdf
Evaluation_TFYA90_Comments_highlight Evaluation_TFYA90_Comments_highlight.pdf
Introduction_to_AIMD_120406_ootani Introduction_to_AIMD_120406_ootani.pdf
Truncation_of_interactions_LJ_example_c9cp05445f Truncation_of_interactions_LJ_example_c9cp05445f.pdf
TiN_growth_2_4-2_8ns TiN_growth_2_4-2_8ns.mp4
TFYA90 course_PM TFYA90 course_PM.pdf
TFYA90 course_PM TFYA90 course_PM.pdf
Movie_AlN_B4-B1-transformation Movie_AlN_B4-B1-transformation.mov
Ti_push-out_CMD_1000K Ti_push-out_CMD_1000K.m4v
bcc-Ti_concerted_diff_CMD_1600K_001 bcc-Ti_concerted_diff_CMD_1600K_001.mov
brittle-fracture-of-ceramic-subject-to-elongation brittle-fracture-of-ceramic-subject-to-elongation.mp4
AFM_lowT AFM_lowT.mp4
PM_high-T PM_high-T.mp4
AFM_metastable_lowT AFM_metastable_lowT.mp4
spin_order_lowT_high_B spin_order_lowT_high_B.mp4
FM_lowT FM_lowT.mp4
metastable_FM_lowT metastable_FM_lowT.mp4
Lecture_1_introduction Lecture_1_introduction.pdf
Computational Physics_Syllabus_2020 Computational Physics_Syllabus_2020.pdf
Lecture_1_introduction Lecture_1_introduction.pdf
Lecture_2_MD Lecture_2_MD.pdf
Lecture_2_MD Lecture_2_MD.pdf
Lecture_2_MD Lecture_2_MD.pdf
Lecture_3_MC Lecture_3_MC.pdf
Questions-assignments_Part_I_MD-MC Questions-assignments_Part_I_MD-MC.pdf
LAB_Part_I_MD LAB_Part_I_MD.pdf
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