Venue:
JNC Lecture Hall, Indian Institute of Science (near Health Centre)
Hands
On Sessions: Digital Library, IISc (near State Bank of India)
PROGRAMME
January 16, 2001, Tuesday
| 08.30 a.m. - 09.00 a.m. | Registration | |
| 09.00 a.m. - 10.15 a.m. | Richard Catlow, Royal Institution | Molecular modelling: An introduction |
| 10.15 a.m. - 10.30 a.m. | Coffee | |
| 10.30 a.m. - 11.45 a.m. | R.M. Lynden-Bell, Queen's U. | Free energy calculations - I |
| 11.45 a.m. - 01.00 p.m. | S.L. Chaplot, BARC | Ewald sum |
| 01.00 p.m. - 02.00 p.m. | Lunch | |
| 02.00 p.m. - 03.15 p.m. | R. Vetrivel, General Electric | Judicious use of quantum quantum chemical calculations for the simulation of solid materials |
| 03.15 p.m. - 03.30 p.m. | Tea | |
| 03.30 p.m. - 05.30 p.m. | S.L. Chaplot, BARC | Hands On - I: Ewald sum |
January 17, 2001, Wednesday
Special Venue: JNCASR,
Jakkur Campus
| 09.00 a.m. - 10.15 a.m. | R.M. Lynden-Bell, Queen's U. | Free energy calculations - II |
| 10.15 a.m. - 10.30 a.m. | Coffee | |
| 10.30 a.m. - 11.45 p.m. | S. Sastry, JNCASR | Methods for energy minimisation |
| 11.45 a.m. - 01.00 p.m. | G. Ayappa, IISc | Grand canonical Monte Carlo simulations with applications to confined fluids |
| 01.00 p.m. - 02.00 p.m. | Lunch | |
| 02.00 p.m. - 03.15 p.m. | S. Balasubramanian, JNCASR | Extended system molecular dynamics |
| 03.15 p.m. - 03.30 p.m. | Tea | |
| 03.30 p.m. - 04.45 p.m. | S. L. Chaplot, BARC | Lattice dynamics |
January 18, 2001, Thursday
| 09.00 a.m. - 10.15 a.m. | A.N. Cormack, Alfred U. | Modelling of heavily disordered solids |
| 10.15 a.m. - 10.30 a.m. | Coffee | |
| 10.30 a.m. - 11.45 a.m. | R. Bell, Royal Institution | Adsorption in molecular sieves: Applications of computational chemistry methods |
| 11.45 a.m. - 01.00 p.m. | S. Balasubramanian, JNCASR | Reversible integrators & multiple time step methods |
| 01.00 p.m. - 02.00 p.m. | Lunch | |
| 02.00 p.m. - 03.15 p.m. | G. Sankar, Royal Institution | Combined experimental and computational approaches in the structural chemistry of catalytic materials |
| 03.15 p.m. - 03.30 p.m. | Tea | |
| 03.30 p.m. - 05.30 p.m. | S. Balasubramanian, JNCASR | Hands On - II: MD in the canonical ensemble |
January 19, 2001, Friday
| 09.00 a.m. - 10.15 a.m. | S. Yashonath, IISc | Advanced Monte Carlo methods |
| 10.15 a.m. - 10.30 a.m. | Coffee | |
| 10.30 a.m. - 11.45 a.m. | S. Narasimhan, JNCASR | Introduction to density functional theory |
| 11.45 a.m. - 01.00 p.m. | R. Catlow, Royal Institution | Recent simulation studies of complex inorganic materials |
| 01.00 p.m. - 02.00 p.m. | Lunch | |
| 02.00 p.m. - 03.15 p.m. | U. Waghmare, JNCASR | Density functional theory - II |
| 03.15 p.m. - 03.30 p.m. | Discussion & Conclusion | |
| 03.30 p.m. - 03.45 p.m. | Tea | |
| 03.45 p.m. - 05.45 p.m. | S. Yashonath, IISc | Hands On - III: Advanced Monte Carlo methods |