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Path Integral Methods in Atomistic Modelling
Michele Ceriotti,
Mariana Rossi,
Thomas Markland,
David Manolopoulos,
and
Venkat Kapil
Michele Ceriotti,
Mariana Rossi,
Thomas Markland,
David Manolopoulos,
and
Venkat Kapil
The path integral formalism allows to introduce quantum mechanical effects on the equilibrium and (approximately) time-dependent behavior of atomic nuclei, which is relevant from cryogenic temperatures to room temperature and above, particularly for systems that contain light elements.
Read more
The path integral formalism allows to introduce quantum mechanical effects on the equilibrium and (approximately) time-dependent behavior of atomic nuclei, which is relevant from cryogenic temperatures to room temperature and above, particularly for systems that contain light elements.
Read more
The path integral formalism allows to introduce quantum mechanical effects on the equilibrium and (approximately) time-dependent behavior of atomic nuclei, which is relevant from cryogenic temperatures to room temperature and above, particularly for systems that contain light elements.
The course is conceived as a series of lectures on topics of increasing difficulty and specialization. For each topic, the complete course will provide a set of lecture notes, complete with pen-and-paper exercises, recorded lectures, and practical exercises based on jupyter notebooks and an advanced molecular dynamics code. The various chapters and content will appear in the coming months, as they become ready.
Register for this course and see more details by visiting:
OpenCourser.com/course/zkxzv9/path
What's inside
Learning objectives
- A re-cap of molecular dynamics and related sampling techniques
- An introduction to the basic theory of path integral methods
- Advanced estimators to compute momentum-dependent observables
- Accelerated path integrals to reduce the computational cost, including ring-polymer contractions, high-order path integral hamiltonians and colored-noise methods
- Approximate techniques for quantum dynamics based on the path integral formalism: ring-polymer md
- A re-cap of molecular dynamics and related sampling techniques
- An introduction to the basic theory of path integral methods
- Advanced estimators to compute momentum-dependent observables
- Accelerated path integrals to reduce the computational cost, including ring-polymer contractions, high-order path integral hamiltonians and colored-noise methods
- Approximate techniques for quantum dynamics based on the path integral formalism: ring-polymer md
Syllabus
Molecular Dynamics and Sampling - Michele Ceriotti, EPFL
The basics of path integrals - Mariana Rossi, MPG Hamburg
Advanced path integral methods - Thomas Markland, Stanford
Read more
Syllabus
Molecular Dynamics and Sampling - Michele Ceriotti, EPFL
The basics of path integrals - Mariana Rossi, MPG Hamburg
Advanced path integral methods - Thomas Markland, Stanford
Read more
Ring Polymer molecular dynamics - David Manolopoulos, Oxford
Colored-noise methods - Michele Ceriotti, EPFL
Adiabatic ring-polymer rate theory - David Manolopoulos, Oxford
Non-adiabatic ring-polymer rate theory - David Manolopoulos, Oxford
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Taught by Michele Ceriotti, Mariana Rossi, Thomas Markland, David Manolopoulos, and Venkat Kapil, who have significant experience and expertise in the domain of path integral molecular dynamics
Examines the application of path integral methods to study the equilibrium and time-dependent behavior of atomic nuclei
Develops skills in using path integral formalism to compute momentum-dependent observables and accelerate path integrals
Covers a range of methods in path integral theory, including ring-polymer molecular dynamics, colored-noise methods, and adiabatic and non-adiabatic ring-polymer rate theory
Provides a mix of lectures, exercises, and hands-on modules to facilitate learning
Suitable for researchers, academics, and advanced students interested in the study of nuclear dynamics using path integral methods
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Save Path Integral Methods in Atomistic Modelling to your list so you can find it easily later:
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Activities
Be better prepared
before
your course. Deepen your understanding
during
and
after
it. Supplement your coursework and achieve mastery of the topics covered
in Path Integral Methods in Atomistic Modelling with these
activities:
Review quantum mechanics
Show steps
Review core concepts of quantum mechanics to strengthen foundational understanding for this course.
Browse courses on
Quantum Mechanics
Show steps
-
Re-visit textbooks or lecture notes on quantum mechanics.
-
Solve practice problems to reinforce your understanding.
Review molecular dynamics and related sampling techniques
Show steps
This review will help students refresh their understanding of molecular dynamics and related sampling techniques, ensuring they are well-equipped to delve into the path integral formalism.
Browse courses on
Molecular Dynamics
Show steps
-
Revisit the concepts of molecular dynamics, including force fields and integration methods.
-
Review free energy methods such as umbrella sampling, steered MD, and metadynamics.
-
Practice implementing molecular dynamics simulations using a software package.
Discuss path integral applications
Show steps
Gain diverse perspectives and enhance understanding through discussions with peers.
Show steps
-
Initiate a study group or join an existing one.
-
Select specific path integral topics for discussion.
-
Prepare by reviewing materials and formulating questions.
Five other activities
Expand to see all activities and additional details
Show all eight activities
Path integral exercises
Show steps
Deepen comprehension of path integral methods by completing exercises and drills.
Show steps
-
Work through the pen-and-paper exercises provided in the course notes.
-
Attempt the practice problems based on jupyter notebooks.
Explore advanced path integral methods
Show steps
These tutorials will guide students through advanced path integral methods, enhancing their understanding of the theoretical foundations of the course.
Show steps
-
Follow video tutorials on topics such as ring-polymer contractions and high-order path integral Hamiltonians.
-
Work through interactive simulations that demonstrate the application of these methods.
Explain path integral concepts
Show steps
Solidify understanding by explaining path integrals to someone else.
Show steps
-
Choose a specific path integral concept.
-
Prepare a clear and concise explanation.
-
Present your explanation to a friend or colleague.
Advanced path integral techniques
Show steps
Expand knowledge by exploring advanced path integral techniques through dedicated tutorials.
Show steps
-
Identify reputable tutorials on advanced path integral techniques.
-
Follow the tutorials, taking notes and completing any exercises.
Implement path integral code
Show steps
Apply knowledge by implementing path integral methods in code.
Show steps
-
Choose a specific path integral algorithm to implement.
-
Write code based on the chosen algorithm.
-
Test and debug the implementation.
Review quantum mechanics
Show steps
Review core concepts of quantum mechanics to strengthen foundational understanding for this course.
Browse courses on
Quantum Mechanics
Show steps
Show steps
Show steps
- Re-visit textbooks or lecture notes on quantum mechanics.
- Solve practice problems to reinforce your understanding.
Review molecular dynamics and related sampling techniques
Show steps
This review will help students refresh their understanding of molecular dynamics and related sampling techniques, ensuring they are well-equipped to delve into the path integral formalism.
Browse courses on
Molecular Dynamics
Show steps
Show steps
Show steps
- Revisit the concepts of molecular dynamics, including force fields and integration methods.
- Review free energy methods such as umbrella sampling, steered MD, and metadynamics.
- Practice implementing molecular dynamics simulations using a software package.
Discuss path integral applications
Show steps
Gain diverse perspectives and enhance understanding through discussions with peers.
Show steps
Show steps
Show steps
- Initiate a study group or join an existing one.
- Select specific path integral topics for discussion.
- Prepare by reviewing materials and formulating questions.
Five other activities
Expand to see all activities and additional details
Show all eight activities
Path integral exercises
Show steps
Deepen comprehension of path integral methods by completing exercises and drills.
Show steps
Show steps
Show steps
- Work through the pen-and-paper exercises provided in the course notes.
- Attempt the practice problems based on jupyter notebooks.
Explore advanced path integral methods
Show steps
These tutorials will guide students through advanced path integral methods, enhancing their understanding of the theoretical foundations of the course.
Show steps
Show steps
Show steps
- Follow video tutorials on topics such as ring-polymer contractions and high-order path integral Hamiltonians.
- Work through interactive simulations that demonstrate the application of these methods.
Explain path integral concepts
Show steps
Solidify understanding by explaining path integrals to someone else.
Show steps
Show steps
Show steps
- Choose a specific path integral concept.
- Prepare a clear and concise explanation.
- Present your explanation to a friend or colleague.
Advanced path integral techniques
Show steps
Expand knowledge by exploring advanced path integral techniques through dedicated tutorials.
Show steps
Show steps
Show steps
- Identify reputable tutorials on advanced path integral techniques.
- Follow the tutorials, taking notes and completing any exercises.
Implement path integral code
Show steps
Apply knowledge by implementing path integral methods in code.
Show steps
Show steps
Show steps
- Choose a specific path integral algorithm to implement.
- Write code based on the chosen algorithm.
- Test and debug the implementation.
Career center
Learners who complete Path Integral Methods in Atomistic Modelling will develop knowledge and skills
that may be useful to these careers:
For more career information including salaries, visit:
OpenCourser.com/course/zkxzv9/path
Reading list
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For more information about how these books relate to this course, visit:
OpenCourser.com/course/zkxzv9/path
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Effort
6 to 8 hours per week for 5 weeks
Level
Advanced
Via
edX
Institution
École polytechnique fédérale de Lausanne
Instructors
Michele Ceriotti
Mariana Rossi
Thomas Markland
David Manolopoulos
Venkat Kapil
Session
April 12, 2024
- December 31, 2030
Language
English
Transcript
English
Good to know
Taught by Michele Ceriotti, Mariana Rossi, Thomas Markland, David Manolopoulos, and Venkat Kapil, who have significant experience and expertise in the domain of path integral molecular dynamics
Examines the application of path integral methods to study the equilibrium and time-dependent behavior of atomic nuclei
Develops skills in using path integral formalism to compute momentum-dependent observables and accelerate path integrals
Covers a range of methods in path integral theory, including ring-polymer molecular dynamics, colored-noise methods, and adiabatic and non-adiabatic ring-polymer rate theory
Provides a mix of lectures, exercises, and hands-on modules to facilitate learning
Suitable for researchers, academics, and advanced students interested in the study of nuclear dynamics using path integral methods
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