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Course, academic year 2018/2019
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Molecular dynamics: advanced topics - NBCM347
Title in English: Molekulární dynamika: pokročilá témata
Guaranteed by: Institute of Physics of Charles University (32-FUUK)
Faculty: Faculty of Mathematics and Physics
Actual: from 2018 to 2018
Semester: summer
E-Credits: 5
Hours per week, examination: summer s.:2/1 C+Ex [hours/week]
Capacity: unlimited
Min. number of students: unlimited
State of the course: taught
Language: Czech, English
Teaching methods: full-time
Guarantor: RNDr. Ondřej Maršálek, Ph.D.
Annotation -
Last update: prof. RNDr. Marek Procházka, Ph.D. (28.01.2019)
This course builds on “Molecular dynamics: the fundamentals” to dive into topics at the forefront of current research. It focuses on the treatment of nuclear quantum effects using path integral methods. Other topics include ab initio molecular dynamics, methodology for computationally efficient simulations, and enhanced sampling methods. The material will be illustrated with reading from current literature followed by discussions.
Literature -
Last update: prof. RNDr. Marek Procházka, Ph.D. (28.01.2019)

● Thomas E. Markland and Michele Ceriotti, Nuclear quantum effects enter the mainstream, Nature Reviews Chemistry volume 2, Article number: 0109 (2018),

● Scott Habershon, David E. Manolopoulos, Thomas E. Markland, and Thomas F. Miller III, Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space, Annual Review of Physical Chemistry, Vol. 64:387-413,

● Frenkel, Smit - Understanding Molecular Simulation

● Tuckerman - Statistical Mechanics

 
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