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Chemistry Habershon Group

Molecular and materials modelling summer school 2016

The first Molecular and materials modelling vacation school will take place at the University of Warwick from Monday 26 September to Friday 30th September 2016.

The focus of this meeting is to provide PhD students and early-career researchers with a "crash course" in modern computational methods used for modelling structural, dynamical and electronic properties in molecules and materials.

Funding for this vacation school is kindly provided by the Institute for Advanced Studies at the University of Warwick.

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Programme

This workshop-style meeting will comprise a series of lectures by invited speakers each morning, followed by practical sessions throughout the afternoon. A preliminary programme is as follows:



Monday 26 September: Advanced electronic structure methods
The first day will focus on the current state-of-the-art in electronic structure methods, including both wavefunction-based methods such as coupled-cluster theory and Density Functional Theory (DFT) approaches. The tutorial will emphasize use of electronic structure programs such as TurboMole in the calculation and analysis of molecular properties.

Programme:

9.00 - 9.10 (CS0.07): Welcome and introduction, Scott Habershon (Warwick Chemsitry)
9.10 - 11.00 (CS0.07): Advanced electronic structure methods, David Tew (Bristol)

(PDF Document) Lecture notes - David Tew
(PDF Document) Computer exercises - David Tew

11.00 11.30 (CS0.07): Coffee
11.30 - 12.30 (CS0.07): Density Functional Theory, Nicholas Hine (Warwick Physics)

(PDF Document) Lecture notes - Nicholas Hine

12.30 - 13.30: Lunch
13.30 - 15.00 (Chemistry Level 3 Computer lab) : TurboMole / CASTEP tutorial session
15.00 - 15.30 (Chemistry Level 5 common room): Coffee
15.30 - 16.30 (Chemistry Level 3 Computer lab): TurboMole / CASTEP tutorial session


Tuesday 27 September: Sampling and kinetics in classical systems
The second day will highlight the state-of-the-art in methods for sampling rare events and for constructing kinetic models of physical processes occuring on long time-scales. Methods such as Kinetic Monte Carlo will also be introduced.

Programme:

9.00 - 10.00 (CS0.07): Introduction to Molecular Dynamics and Monte Carlo Methods, David Quigley (Warwick Physics)
(PDF Document) Handouts - David Quigley
10.00 - 11.00 (CS0.07): Steven Kenny (Loughborough)
11.00 11.30 (CS0.07): Coffee
11.30 - 12.30 (CS0.07): Advanced sampling methods, David Quigley (Warwick Physics)
(PDF Document) Handouts - David Quigley
12.30 - 13.30: Lunch
13.30 - 15.00 (Chemistry Level 3 Computer lab) : LAMMPS / Art Nouveau tutorial, Peter Brommer / David Quigley
(PDF Document) Instructions for practical exercise using LAMMPS (free energy calculation)
(Source code) Example LAMMPS input file for the above
(PDF Document) Handouts - Saddle point finding methods (Peter Brommer)
(PDF Document) Instructions for ART nouveau tutorial (open-ended saddle point search)

15.00 - 15.30 (Chemistry Level 5 common room): Coffee
15.30 - 16.30 (Chemistry Level 3 Computer lab): LAMMPS / Art Nouveau tutorial, Peter Brommer / David Quigley
16.30 - 17.30 (Chemistry, C521, 5th floor): Research talk by Peter Brommer
(PDF Document) On-the-fly, off-lattice KMC simulations on experimental time scales with k-ART

Wednesday 28 September: Force-fields, machine learning and optimization
This day will focus on the development of accurate and efficient force-fields, using both traditional parameterization methods as well as novel machine-learning methods. The development and application of coarse-grained models will also be discussed.

Programme:

9.00 - 10.00 (CS0.07): Potential fitting, Peter Brommer (Warwick Engineering)
(PDF Document) Classical effective potentials – what to do and what to avoid
10.00 - 11.00 (CS0.07): Gaussian Process, Albert Bartok-Partay (Cambridge)
(PDF Document) Machine Learning potentials
11.00 11.30 (CS0.07): Coffee
11.30 - 12.30 (CS0.07): Gaussian Process, Albert Bartok-Partay (Cambridge)
12.30 - 13.30: Lunch and informal talk by Prof. Ale Troisi (CS0.07)
13.30 - 15.00 (Chemistry Level 3 Computer lab) : GAP / QUIP tutorial, Albert Bartok-Partay / James Kermode
(PDF Document)Gaussian Process Regression Tutorial
Jupyter solution notebooks are available for each part of the tutorial, either to download or preview online.
15.00 - 15.30 (Chemistry Level 5 common room): Coffee
15.30 - 16.30 (Chemistry Level 3 Computer lab): GAP / QUIP tutorial, Albert Bartok-Partay / James Kermode
16.30 - 17.30 (Engineering D202): Research talk by James Kermode Multiscale Modelling of Materials Chemomechanics



Thursday 29 September: Advanced applications
This day will highlight several advanced applications of molecular simulations, particularly focussing on spectroscopy (NMR, Raman, IR and EELS) and quantum transport processes (e.g. electron transfer).

Programme:

9.00 - 10.00 (CS0.07): Coarse-graining research talk, Rebecca Notman (Warwick Chemistry)
10.00 - 11.00 (CS0.07): Linear-Scaling Density Functional Theory, Nicholas Hine (Warwick Physics)
11.00 11.30 (CS0.07): Coffee
11.30 - 12.30 (CS0.07): Computational spectroscopy, Andrew Morris (Cambridge)
12.30 - 13.30: Lunch
13.30 - 15.00 (Chemistry Level 3 Computer lab) : CASTEP / ONETEP tutorial, Andrew Morris / Nicholas Hine
15.00 - 15.30 (Chemistry Level 5 common room): Coffee
15.30 - 16.30 (Chemistry Level 3 Computer lab): CASTEP / ONETEP tutorial, Andrew Morris / Nicholas Hine



Friday 30 September: Quantum dynamics
The final day will highlight methods to go beyond classical molecular dynamics in calculating time-dependent properties; particular emphasis will be given to the modelling of dynamics in photoexcited molecules and systems in which zero-point energy and tunelling play an important role.

Programme:

9.00 - 10.00 (CS0.07): Introduction to quantum dynamics, Graham Worth (UCL Chemistry)
(PDF Document) Lecture 1 handout - Graham Worth
10.00 - 11.00 (CS0.07): Applications of quantum dynamics, Graham Worth (UCL Chemistry)
(PDF Document) Lecture 2 handout - Graham Worth
11.00 11.30 (CS0.07): Coffee
11.30 - 12.30 (CS0.07): Path-integral methods, Scott Habershon (Warwick Chemistry)
12.30 - 13.30: Lunch
13.30 - 15.30 (Chemistry Level 3 Computer lab) : MCTDH tutorial, Graham Worth / Gareth Richings
15.00 - 15.30 (Chemistry Level 5 common room): Coffee and close

Registration and attendance

Attendance at this workshop is free, and there is no registration fee. Coffee and refreshments will be provided in the morning and afternoon of each day; however, it is the responsibility of attendees to arrange their own accomodation and travel, if neccesary.

We are limited to 30 attendees; as a result, Warwick-based researchers will have priority attendance.

Registration using the form below is compulsory.


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