Centre for Computational Seminars
Prof Peter Gill, Australian National University
Density functional triple jumping and electron trajectories
In the first part of the lecture, I will describe a perturbative scheme for to accelerate the speed of DFT calculations. This approach approximates the energy of a high-level DFT calculation by first performing a cheap SCF calculation using a crude functional, basis set and quadrature grid, and then taking a single step using a more sophisticated secondary functional, basis and grid. I will show that energies at the popular B3LYP/6-311+G(3df,2p)/(75,302) level can be reliably estimated from calculations at the relatively economical BLYP/6-31G(d)/SG-0 level.
In the second part of the lecture, I will propose a rigorous quantum mechanical method for obtaining information about the types of trajectories that electrons follow in atoms and molecules. Although this might be thought to violate the Uncertainty Principle, it doesn't. Furthermore, it opens the door to a new type of spectroscopy - posmometry - that gives information which is inaccessible to both electron position spectroscopies (e.g. X-ray crystallography) and electron momentum spectroscopy (e.g. Compton scattering).
21/09/10, 15.00, W415
Dr Dmitry Shalashilin, University of Leeds
TBA
19/04/10, 14.00, W415
Prof Joel Bowman, Emory University
Excursions on Permutationally Invariant Potentials
I will describe progress in fitting tens of thousands of electronic energies using
mathematical forms that are invariant with respect to all permutations of like atoms.
I will present several examples from reaction dynamics to a description of a potential
for water where such potentials are used.
15/03/10, 14.00, LT4
CCC Supergroup meeting
Dr Richard Sessions, Biochemistry: Can we make an empirical free energy forcefield to predict intermolecular interactions?
Dr Simon Hanna, Physics: Brownian dynamics simulations of tethered polymers in shear flow
22/02/10, 14.00, W415
CCC Supergroup meeting
Prof Yuki Kurashige, Institute for Molecular Science, Okazaki, Japan: Recent developments in multireference electronic-structure theory
Dr Christopher Woods: Bluecrystal Tips and Tricks. How the University supercomputer can speed up your simulation
08/02/10, 14.00, W415
CCC Supergroup meeting
Dr Paddy Royall: Complexity from simplicity: the dynamics of spheres
Dr Richard Lonsdale: Prediction of Enzyme Selectivity by QM/MM Modelling
25/01/10, 14.00, W415
CCC Supergroup meeting
Dr David Tew: Solving the Basis Set Problem
30/11/09, 14.00, W415
CCC Supergroup meeting
Dr David Glowacki: Dynamical effects in organic chemistry: insight into the applicability of transition theory
Dr Jesús Jover Modrego: Ligand Effects in Catalytic Cycles
Mon 02/11/09, 14.00, W415
Prof Arieh Warshel, University of Southern California
How Do Enzymes Really Work and How Do They Not Work: What Has Been Learnt From Computer Simulation Studies?
Fri 04/09/09, 15.00, LT2
Prof Ken Jordan, University of Pittsburg
Model Potential Approaches for Describing Long-range Electron
Correlation Effects in the Interaction of Excess Electrons to Water
Clusters
Fri 16/06/09, 15.00, W415
Dr Scott Habershon, Oxford
Competing quantum effects in liquid water
Wed 10/06/09, 15.00, W415
Prof Daniel Crawford, Virginia Tech
On One Hand But Not the Other: Quantum Mechanical Studies of Chirality
Fri 05/06/09, 11.00, W415
CCC Supergroup meeting
Dr Judy Hart: Designing new materials from scratch – carbon nitride and carbon phosphide.
Prof Roger Alder:
6 + 4 = 10. Is that possible?
Tue 03/03/09
CCC Supergroup meeting
Dr Kara Ranaghan: Proton Tunneling in Enzymes
Dr Giorgio Cinacchi: The mechanism of diffusion in the liquid-crystalline smectic A phase studied by computer simulation
Tue 03/02/09
CCC Supergroup meeting
Henk Eshuis, Electronic dynamics of molecules in strong electric fields, and charge transfer dynamics using time-dependent Hartree-Fock theory
Dr Carlos Pinilla, Insights into noble gas incorporation in silicates from atomistic computer simulations
Tue 09/12/08
CCC Supergroup meeting
Dr Julianna Olah, Nitric Oxide binding to heme groups: A case where B3LYP fails
Dr Christopher Woods, Using High Performance Computing to Investigate the QM/MM Interface
Tue 18/11/08
CCC Supergroup meeting
Dr Maria Besora Bonet, Understanding Iron-Catalyzed Alkene Hydrogenation: Taking a Ride on a Chemical Roller-Coaster
Dr Darragh O'Neill, Ab Initio Simulation of Liquids
Tue 21/10/08
Paul Popelier, Manchester
Beyond point charges: towards a novel force field for aqueous solutions
Tue 09/09/08
Richard Henchman, Manchester
A partition function for the liquid phase
Mon 18/02/08
Mihály Kállay, Budapest University of Technology and Economics
String-based implementation of quantum chemical methods
Tues 27/11/07
Alston Misquitta, Cambridge
Ab initio methods for intermolecular interactions: Developments and applications
Wed 17/10/07