Computational Physics, 6 credits

Beräkningsfysik, 6 hp

TFYA90

Main field of study

Applied Physics Physics

Course level

Second cycle

Course type

Programme course

Examiner

Davide Sangiovanni

Director of studies or equivalent

Magnus Boman

Education components

Preliminary scheduled hours: 38 h
Recommended self-study hours: 122 h
ECV = Elective / Compulsory / Voluntary
Course offered for Semester Period Timetable module Language Campus ECV
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, Chinese 7 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, Chinese 9 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, Chinese (Applied Physics - Materials and Nano Physics) 9 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, Chinese (Applied Physics - Theory, Modelling and Computation) 7 (Autumn 2024) 2 4 English Linköping, Valla C
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, French 7 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, French 9 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, French (Applied Physics - Materials and Nano Physics) 9 (Autumn 2024) 2 4 English Linköping, Valla
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, French (Applied Physics - Theory, Modelling and Computation) 7 (Autumn 2024) 2 4 English Linköping, Valla C
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, German 7 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, German 9 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, German (Applied Physics - Materials and Nano Physics) 9 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, German (Applied Physics - Theory, Modelling and Computation) 7 (Autumn 2024) 2 4 English Linköping, Valla C
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, Japanese 7 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, Japanese 9 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, Japanese (Applied Physics - Materials and Nano Physics) 9 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, Japanese (Applied Physics - Theory, Modelling and Computation) 7 (Autumn 2024) 2 4 English Linköping, Valla C
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, Spanish 7 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, Spanish 9 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, Spanish (Applied Physics - Materials and Nano Physics) 9 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYI Applied Physics and Electrical Engineering - International, Master of Science in Engineering, Spanish (Applied Physics - Theory, Modelling and Computation) 7 (Autumn 2024) 2 4 English Linköping, Valla C
6CYYY Applied Physics and Electrical Engineering, Master of Science in Engineering 7 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYY Applied Physics and Electrical Engineering, Master of Science in Engineering 9 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYY Applied Physics and Electrical Engineering, Master of Science in Engineering (Applied Physics - Materials and Nano Physics) 9 (Autumn 2024) 2 4 English Linköping, Valla E
6CYYY Applied Physics and Electrical Engineering, Master of Science in Engineering (Applied Physics - Theory, Modelling and Computation) 7 (Autumn 2024) 2 4 English Linköping, Valla C

Main field of study

Applied Physics, Physics

Course level

Second cycle

Advancement level

A1F

Specific information

Some overlap with TFYA50

Course offered for

  • Master of Science in Applied Physics and Electrical Engineering
  • Master of Science in Applied Physics and Electrical Engineering - International

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 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 (18 h) and computer laborations (3x4 h).

Examination

LAB1Laboratory Work2 creditsU, G
UPG1Written Assignments4 creditsU, 3, 4, 5

Grades

Four-grade scale, LiU, U, 3, 4, 5

Other information

About teaching and examination language

The teaching language is presented in the Overview tab for each course. The examination language relates to the teaching language as follows: 

  • If teaching language is “Swedish”, the course as a whole could be given in Swedish, or partly in English. Examination language is Swedish, but parts of the examination can be in English.
  • If teaching language is “English”, the course as a whole is taught in English. Examination language is English.
  • If teaching language is “Swedish/English”, the course as a whole will be taught in English if students without prior knowledge of the Swedish language participate. Examination language is Swedish or English depending on teaching language.

Other

The course is conducted in such a way that there are equal opportunities with regard to sex, transgender identity or expression, ethnicity, religion or other belief, disability, sexual orientation and age.

The planning and implementation of a course should correspond to the course syllabus. The course evaluation should therefore be conducted with the course syllabus as a starting point. 

The course is campus-based at the location specified for the course, unless otherwise stated under “Teaching and working methods”. Please note, in a campus-based course occasional remote sessions could be included.  

Department

Institutionen för fysik, kemi och biologi

Course literature

Books

  • M.P. Allen & D. J. Tildesley, Computer Simulation of Liquids Oxford Science Publications
    ISBN: ISBN 0-19-855645-4

Compendia

  • Iryna Yakymenko, Lecture Notes on Quantum Dynamics
Code Name Scope Grading scale
LAB1 Laboratory Work 2 credits U, G
UPG1 Written Assignments 4 credits U, 3, 4, 5

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

Program courses are timetabled after a decision has been made for this course concerning its assignment to a timetable module. Single subject courses can be timetabled at other times.

Interruption in and deregistration from a course

The LiU decision, Guidelines concerning confirmation of participation in education, Dnr LiU-2020-02256 (https://styrdokument.liu.se/Regelsamling/VisaBeslut/764582), 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 are therefore obliged to report the interruption so that this can be noted in Ladok. Deregistration from or interrupting a course is carried out using a Web-based form.

Cancelled courses and changes to the course syllabus

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. For single subject courses, the cancellation must be done before students are admitted to the course (in accordance with LiUs regulation Dnr LiU-2022-01200, https://styrdokument.liu.se/Regelsamling/VisaBeslut/622645).

Guidelines relating to examinations and examiners 

For details, see Guidelines for education and examination for first-cycle and second-cycle education at Linköping University, Dnr LiU-2023-00379  (http://styrdokument.liu.se/Regelsamling/VisaBeslut/917592).

An examiner must be employed as a teacher at LiU according to the LiU Regulations for Appointments, Dnr LiU-2022-04445 (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

Principles for examination

Written and oral examinations and digital and computer-based 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 faculty programme board.

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 January
  • 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 faculty programme board 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, or a written or oral examination (TEN, DIT, DAT, MUN), 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 faculty programme board. In all cases above, the examination is also offered one more time during the academic year after the following, unless the faculty programme board decides otherwise. In total, 6 re-examinations are offered, of which 2 are regular re-examinations. In the examination registration system, the examinations given for the penultimate time and the last time are denoted. 

If a course is given during several periods of the year (for programmes, or on different occasions for different programmes) the faculty programme board or boards determine together the scheduling and frequency of re-examination occasions.

For single subject courses, written and oral examinations can be held at other times.  

Retakes of other forms of examination

Regulations concerning retakes of other forms of examination than written examinations and digital and computer-based examinations are given in the LiU guidelines for examinations and examiners, Dnr LiU-2023-00379 (http://styrdokument.liu.se/Regelsamling/VisaBeslut/917592).

Course closure

For Decision on Routines for Administration of the Discontinuation of Educational Programs, Freestanding Courses and Courses in Programs, see Dnr LiU-2021-04782 (https://styrdokument.liu.se/Regelsamling/VisaBeslut/1156410). After a decision on closure and after the end of the discontinuation period, the students are referred to a replacement course (or similar) according to information in the course syllabus or programme syllabus. If a student has passed some part/parts of a closed program course but not all, and there is an at least partially replacing course, an assessment of crediting can be made. Any crediting of course components is made by the examiner.

Registration for examination

In order to take an written, digital or computer-based examination, registration in advance is mandatory, see decision in the university’s rule book Dnr LiU-2020-04559 (https://styrdokument.liu.se/Regelsamling/VisaBeslut/622682). An unregistered student can thus not be offered a place. The registration is done at the Student Portal or in the LiU-app during the registration period. The registration period opens 30 days before the date of the examination and closes 10 days before the date of the examination. Candidates are informed of the location of the examination by email, four days in advance. 

Code of conduct for students during examinations

Details are given in a decision in the university’s rule book, Dnr LiU-2020-04559 (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 digital and computer-based examinations in an attempt to achieve a higher grade. This is valid for all examination components with code “TEN”, “DIT” 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. 

Grades

The grades that are preferably to be used are Fail (U), Pass (3), Pass not without distinction (4) and Pass with distinction (5). 

  • Grades U, 3, 4, 5 are to be awarded for courses that have written or digital examinations.
  • 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.
  • Grades Fail (U) and Pass (G) are to be used for degree projects and other independent work.

Examination components

The following examination components and associated module codes are used at the Faculty of Science and Engineering:

  • Grades U, 3, 4, 5 are to be awarded for written examinations (TEN) and digital examinations (DIT).
  • 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), digital preparatory written examination (DIK), oral examination (MUN), computer-based examination (DAT), home assignment (HEM), and assignment (UPG).
  • 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 tutorial group (BAS) or examination item (MOM).
  • 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).

In general, the following applies:

  • Mandatory course components must be scored and given a module code.
  • Examination components that are not scored, cannot be mandatory. Hence, it is voluntary to participate in these examinations, and the voluntariness must be clearly stated. Additionally, if there are any associated conditions to the examination component, these must be clearly stated as well.
  • For courses with more than one examination component with grades U,3,4,5, it shall be clearly stated how the final grade is weighted.

For mandatory components, the following applies (in accordance with the LiU Guidelines for education and examination for first-cycle and second-cycle education at Linköping University, Dnr LiU-2023-00379 http://styrdokument.liu.se/Regelsamling/VisaBeslut/917592): 

  • 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.

For possibilities to alternative forms of examinations, the following applies (in accordance with the LiU Guidelines for education and examination for first-cycle and second-cycle education at Linköping University, Dnr LiU-2023-00379 http://styrdokument.liu.se/Regelsamling/VisaBeslut/917592): 

  • 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 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.
  • An examiner may also decide that an adapted examination or alternative form of examination if the examiner assessed that special circumstances prevail, and the examiner assesses that it is possible while maintaing the objectives of the course.

Reporting of examination results

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

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 Cheating, deception and plagiarism.

Linköping University has also produced a guide for teachers and students' use of generative AI in education (Dnr LiU-2023-02660). As a student, you are always expected to gain knowledge of what applies to each course (including the degree project). In general, clarity to where and how generative AI has been used is important.  

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 https://styrdokument.liu.se/Regelsamling/Innehall

Books

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

ISBN: ISBN 0-19-855645-4

Compendia

Iryna Yakymenko, Lecture Notes on Quantum Dynamics

Note: The course matrix might contain more information in Swedish.

I = Introduce, U = Teach, A = Utilize
I U A Modules Comment
1. DISCIPLINARY KNOWLEDGE AND REASONING
1.1 Knowledge of underlying mathematics and science (G1X level)
X
Basic statistical mechanics
1.2 Fundamental engineering knowledge (G1X level)
X
X
X
UPG1
Materials science, thin film physics, quantum mechanics
1.3 Further knowledge, methods, and tools in one or several subjects in engineering or natural science (G2X level)
X
X
LAB1
UPG1
Applied computational methods, classical techniques
1.4 Advanced knowledge, methods, and tools in one or several subjects in engineering or natural sciences (A1X level)

                            
1.5 Insight into current research and development work

                            
2. PERSONAL AND PROFESSIONAL SKILLS AND ATTRIBUTES
2.1 Analytical reasoning and problem solving
X
X
UPG1
Written assignments
2.2 Experimentation, investigation, and knowledge discovery
X
X
X
LAB1
UPG1
Hypothesis formulation, problem identification, solving
2.3 System thinking
X
UPG1
Written assignments
2.4 Attitudes, thought, and learning
X
X
LAB1
UPG1
Specific skills for computational studies
2.5 Ethics, equity, and other responsibilities
X
X
LAB1
UPG1
Classical Molecular Dynamics, Monte Carlo, Density functional theory, written assignments
3. INTERPERSONAL SKILLS: TEAMWORK AND COMMUNICATION
3.1 Teamwork
X
LAB1
Division of work within laboration group
3.2 Communications
X
LAB1
UPG1
Communication within laboration group, written assignments
3.3 Communication in foreign languages
X
LAB1
UPG1
English course material, software in english
4. CONCEIVING, DESIGNING, IMPLEMENTING AND OPERATING SYSTEMS IN THE ENTERPRISE, SOCIETAL AND ENVIRONMENTAL CONTEXT
4.1 External, societal, and environmental context
X
UPG1
Applications with environmental aspects
4.2 Enterprise and business context
X
LAB1
UPG1
Application areas in technology, pharmaceutical industry. Collaboration in lab group.
4.3 Conceiving, system engineering and management
X
X
UPG1
Components of computational software
4.4 Designing
X
X
UPG1
Mjukvara för datorberäkningar
4.5 Implementing
X
X
UPG1
Computational software
4.6 Operating
X
X
LAB1
UPG1
Running computational software
5. PLANNING, EXECUTION AND PRESENTATION OF RESEARCH DEVELOPMENT PROJECTS WITH RESPECT TO SCIENTIFIC AND SOCIETAL NEEDS AND REQUIREMENTS
5.1 Societal conditions, including economic, social, and ecological aspects of sustainable development for knowledge development
X
Tillämpningsområden med miljöaspekt
5.2 Economic conditions for knowledge development

                            
5.3 Identification of needs, structuring and planning of research or development projects
X
LAB1
UPG1
Academic applications of theoretical methods, lab work, written assignments.
5.4 Execution of research or development projects
X
X
LAB1
UPG1
Lab work, written assignments, comparison of theoretical and experimental research
5.5 Presentation and evaluation of research or development projects
X
LAB1
UPG1
Written assignments, laborations.

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