Monday 24th – Friday 28th August 2009

Centre for Scientific Computing and Department of Mathematics, University of Warwick

Organiser: R.A. Römer (Physics), A. Troisi (Chemistry)

Report of the Conference

Conference email: quantsim09@forums.warwick.ac.uk

[Sponsored by funds from the EPSRC]

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Background Programme

Participants Registration

Venue Contact

Photos

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Background and Purpose

The aim of this workshop is to identify computational challenges in the investigation of both large and small quantum mechanical systems. Ultimately, quantum mechanics governs how the world around us evolves. Thus it is of tremendous importance to study how quantum effects at the microscopic level manifest themselves in macroscopic behavior. In the pursuit of this goal, two major research strands can be identified: (i) physicists and mathematicians typically study universal characteristics of suitably identified paradigmatic models, whereas (ii) chemists and material scientists concern themselves with the intricate nature of very specific molecular arrangements and molecules.

A related dichotomy is that between (a) small model systems and (b) the quantum statistical mechanics of large systems. The recent drive into nano-science has led to a situation in which the research strands (i) and (ii), and (a) and (b) are becoming increasingly coupled to produce a lively field of research, active on a broad range of interconnecting fronts. In addition, and as a partial consequence of the aforementioned drivers, computational methods are now very heavily used on length and time scales much beyond the originally envisaged scales. Consequently, the mathematical underpinning of these approaches and algorithms needs to be reconsidered and there is need for a cross-disciplinary effort to do so. To address these problems is the aim of our proposed workshop, which will be structured into 5 themes:

1. Quantum Dynamics;
2. Small Systems;
3. Large Systems and Quantum Statistical Mechanics;
4. Applications, including Quantum Chemistry and Materials;
5. Underpinning Numerical Methods.

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Programme

This is the final programme (240809).

PDF of Programme

Time	Title	Speaker
Monday, August 24th, 2009
09:30-10:30	Registration
10:30-11:00	Coffee Break
11:00-11:15	Welcome
Morning Chair: Alessandro Troisi
11:15-11:45	Electron transport in multilevel quantum dots	David Logan
11:50-12:25	A numerical study of mobility in thin films of fullerene derivatives	Roderick MacKenzie
12:25-14:30	Lunch Break
Afternoon Chair: Colin Lambert
14:30-15:00	Biological and Small Molelcule Electron Transfer Processes: Some Interesing Connections	Spiros Skourtis
15:05-15:35	Conductivity in Random Resistor Networks	Pablo Serna
15:40-16:15	Tea Break
16:15-16:45	The role of interstitial Ti atoms and O vacancy sites in the Ti(3d) defect states in the band gap of Titania	Gilberto Teobaldi
16:50-17:20	Polarons in DNA at finite temperature	Francisco Dominguez-Adame
17:25-18:00	wine and nibbles
Tuesday, August 25th, 2009
Morning Chair: Francisco Dominguez-Adame
09:00-09:30	Dynamics and Statistics of Electron Transport in Single Molecules	Yi Luo
09:35-10:05	Controlled Electron Transport Through Single Molecules	Colin Lambert
10:10-10:40	Infinite Randomness Fixed Point of the disordered Mott transition?	Vladimir Dobrosavljevic
10:45-11:15	Coffee Break
11:15-11:45	Doped asymmetric two-band Hubbard models	Peter van Dongen
11:50-12:20	Multifractal analysis with the probability density function at the three-dimensional Anderson transition	Alberto Rodriguez-Gonzalez
12:25-14:30	Lunch Break
Afternoon Chair: Keith Slevin
14:30-15:00	Modelling protein-surface interactions: a challenge for computations	Stefano Corni
15:05-15:35	The disordered Mott metal-insulator transition	Eduardo Miranda
15:40-16:15	Tea Break
16:15-16:45	Exciton migration in conjugated polymers: the influence of positional and energetic disorder	Theodoros Papadopoulos
16:50-17:25	The modified sharpened index hms and other variants in the Hirsch index zoo	Michael Schreiber
17:25-18:00	wine and nibbles
Wednesday, August 26th, 2009
Morning Chair: Tapash Chakraborty
09:00-09:30	Introduction to Nonextensive Statistical Mechanics [PPTX]	Antonio Rodriguez
09:35-10:05	Applications of Nonextensive Statistical Mechanics to a new universality class of unimodal dissipative maps	Guiomar Ruiz-Lopez
10:10-10:40	Optical control of transport through molecular junctions	Ulrich Kleinekathöfer
10:45-11:15	Cofee Break
11:15-11:45	Mixed Quantum-Classical Description of Electronic Excitation Energy Transfer in Supramolecular Complexes	Volkhard May
11:50-12:20	Ab initio atomistic thermodynamics of oxygen adsorption in graphene vacancies	Felix Hanke
12:25-14:00	Lunch Break
14:00-21:00	Conference Excursion and River Cruise+Dinner
Thursday, August 27th, 2009
Morning Chair: Ulrich Kleinekathöfer
09:00-09:30	Critical exponent for the quantum Hall transition	Keith Slevin
09:35-10:05	Dynamics on the nanoscale: Time-domain ab initio studies of quantum dots and carbon nanotubes	Oleg Prezhdo
10:10-10:40	Quasicrystals - disordered insulating metals with five-fold symmetry	Michael Schreiber
10:45-11:15	Coffee Break
11:15-11:45	Band-like motion and incoherent diffusion in organic molecular semiconductors: two sides of the same coin	Simone Fratini
11:50-12:20	Polaron Transport in Organic Semiconductors: Theory and Modelling	Karsten Hannewald
12:25-14:40	Lunch Break
Afternoon Chair: Peter van Dongen
14:30-15:00	A non-equilibrium network model for magneto transport in the quantum Hall effect regime	Josef Oswald
15:05-15:35	DNA magnetism: A New Paradigm in Nano-bio-electronics	Tapash Chakraborty
15:40-16:15	Tea Break
16:15-16:45	Bottom-up modelling of charge transport in soft materials	David Cheung
16:50-17:20	Electron-vibration scattering in molecular transport	Alessandro Pecchia
17:25-18:00	wine and nibbles
Friday, August 28th, 2009
Morning Chair 1: Simone Fratini
09:00-09:30	Non-equilibrium Electron Transport in Dry DNA	Sri Chaitanya Das Pemmaraju
09:35-10:05	Introduction to Matrix Product States	Manuel Pino-Garcia
10:10-10:40	Beyond Förster resonance energy transfer in biological and nanoscale systems	David Beljonne
10:45-11:15	Coffee Break
Morning Chair 2: David Cheung
11:15-11:45	Rigid proteins and conducting DNA	Stephen A. Wells
11:50-12:20	Edge States of Quantum Antiferromagnets	Jose A. Hoyos
12:25-14:30	Lunch Break

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Participants

Participation is by invitation only. Please contact csc-conferences-quantsim09@forums.warwick.ac.uk if you think this workshop is interesting. Normally, we would be happy to accept self-invitations, but will not be able to pay for any travel expenses in this case.

The symposium will start August 24th, 2009, at 09:30am at the University of Warwick. Note that the university is located at the outskirts of Coventry and not in Warwick. See http://www2.warwick.ac.uk/about/visiting/ for travel details and http://www2.warwick.ac.uk/about/visiting/maps/ for maps of the central campus. In case you come by car, parking is available for delegates at car park 15.

	Name	Affiliation	Status
1	David Beljonne	Mons	26-28 Aug
2	Tapash Chakraborty	Winnipeg	23-28am Aug
3	David Cheung	Warwick	24-28 Aug
4	Stefano Corni	Modena	23-26 Aug
5	Vladimir Dobrosavljevic	NHMFL Florida	23-29 Aug
6	Francisco Dominguez-Adame	Madrid	23-28am Aug
7	Andrea Fischer	Warwick	24-28 Aug
8	Simone Fratini	Grenoble	23-28 Aug
9	Jarvis Frost	London	25-28 Aug
10	Felix Hanke	Liverpool	24-28 Aug
11	Karsten Hannewald	Jena	23-28 Aug
12	Ulrich Kleinekathoefer	Bremen	24-28 Aug
13	Colin Lambert	Lancaster	24-27 Aug
14	David Logan	Oxford	23-26 Aug
15	Yi Luo	Stockholm	23-26 Aug
16	Roderick McKenzie	London	24-28 Aug
17	Natalia Martsinovich	Warwick	24-28 Aug
18	Volker May	Berlin	23-29 Aug
19	Eduardo Miranda	Campinas	23-28 Aug
20	Peter O'Connor	Warwick	24-28 Aug
21	Josef Oswald	Leoben	23pm-28am Aug
22	Theodoros Papadopoulos	Bath	23-28 Aug
23	Alessandro Pecchia	Rome	24-28 Aug
24	Sri Chaitanya Das Pemmaraju	Dublin	23-28 Aug
25	Manuel Pino-Garcia	Madrid	23-29 Aug
26	Oleg Prezhdo	Seattle	26-29 Aug
27	Mark P Rodger	Warwick	24-28 Aug
28	Antonio Rodriguez	Madrid	23-28 Aug
29	Alberto Rodriguez-Gonzales	Warwick	23-28 Aug
30	Rudolf A Römer	Warwick	23-28 Aug
31	Guiomar Ruiz-Lopez	Madrid	23-28 Aug
32	Michael Schreiber	Chemnitz	23-27 Aug
33	Pablo Serna	Murcia	23-29 Aug
34	Spiros Skourtis	Cyprus	23-28 Aug
35	Jack Sleigh	Warwick	24-28 Aug
36	Keith Slevin	Osaka	23 Aug - 5 Sep
37	William Joseph Spring	Hertford	23-28 Aug
38	Gilberto Teobaldi	London	24-28 Aug
39	Alessandro Troisi	Warwick	23-28 Aug
40	Peter van Dongen	Mainz	23-28 Aug
41	Stephen Wells	Warwick	24-28 Aug
42	David Wild	Warwick	24-28 Aug
*This table holds information up to 18 Aug 09.

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Venue

Registration will be held in the Common Room of the Mathematics Institute and all talks will be held in Lecture Room B3.02 of the Mathematics Institute. This is building 35 of the Warwick central campus.

The workshop will start with the registration at the University of Warwick. Note that the university is located at the outskirts of Coventry and not in Warwick. See http://www2.warwick.ac.uk/about/visiting/ for travel details and http://www2.warwick.ac.uk/about/visiting/maps/ for maps of the central campus. In case you come by car, parking is available for delegates at car park 15.

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Registration

You can register for any of the workshops online. To see which workshops are currently open for registration and to submit a registration, please click here.

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Contact

Mathematics Research Centre
Zeeman Building
University of Warwick
Coventry CV4 7AL
United Kingdom

e-mail: mrc@maths.warwick.ac.uk
Phone: +44 (0)24 7652 8317
Fax: +44 (0)24 7652 3548

See also:
Mathematics Research Centre
Mathematical Interdisciplinary Research at Warwick (MIR@W)
Past Events 
Past Symposia