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EPSRC Symposium Workshop on Quantum Simulations

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:

[Sponsored by funds from the EPSRC]


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.



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  

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  



Participation is by invitation only. Please contact 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 for travel details and for maps of the central campus. In case you come by car, parking is available for delegates at car park 15.

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



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 for travel details and for maps of the central campus. In case you come by car, parking is available for delegates at car park 15.



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.



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

Phone: +44 (0)24 7652 8317
Fax: +44 (0)24 7652 3548

Aerial photograph of Maths Houses

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

Internet Access at Warwick:
Where possible, visitors should obtain an EDUROAM account from their own university to enable internet access whilst at Warwick.
If you need WiFi whilst at Warwick, click here for instructions (upon arrival at Warwick)
You can register for any of the symposia or workshops online. To see which registrations are currently open and to submit a registration, please click hereLink opens in a new window.
Mathematics Research Centre
Zeeman Building
University of Warwick
Coventry CV4 7AL - UK