ICCMSE 2010 THURSDAY 6th October 09:00-10:00 Kimihiko Hirao Distinguished Lecture Koopmans’ Theorem in Density Functional Theory 10:00-10:45 Hirofumi Sakai Highlighted Keynote Lecture All-optical approach to orient gas-phase molecules COFFEE BREAK 11:00-12:00 Jiri Cizek Distinguished Lecture Diagrams and coupled cluster theory 12:00-13:00 Josef Paldus Distinguished Lecture Symmetry breaking and coupled clusters: Then and now 13:00-13:45 Kizashi Yamaguch Highlighted Keynote Lecture First Principle Calculations of Effective Exchange Integrals -Comparison between SR (BS) and MR CC computational results- ICCMSE 2010, Psalidi, Kos, Greece, October 3{8 Methods in Quantum Chemistry A symposium in honor of Jiˇr´ı C´ıˇzekandˇ Josef Paldus ICCMSE 2010, Psalidi, Kos, Greece, October 3{8 Methods in Quantum Chemistry A symposium in honor of Jiˇr´ı C´ıˇzekandˇ Josef Paldus October 4, 2010. Session 1. Chair: A.J. Thakkar 09:10{09:30 Ajit Thakkar A few words about Jiˇr´ı C´ıˇzekandˇ Josef Paldus 09:30{10:00 Rodney Bartlett The coupled-cluster revolution 10:00{10:30 Fred Manby A new approach to electron correlation based on the Ornstein-Zernike equation 10:30{11:00 Piotr Piecuch Dealing with chemical reaction pathways and electronic ex- citations in molecular systems via renormalized and active- space coupled-cluster methods 11:00{11:30 Coffee break October 4, 2010. Session 2. Chair: P. C´arskyˇ 11:30{12:00 Debashis Mukherjee State-specific Multi-reference Coupled-cluster Formalisms: A Brief Overview of Recent Developments 12:00{12:30 Jiˇr´ıPittner Recent progress in multireference state-specific coupled clus- ter methods 12:30{13:00 Karol Kowalski New theoretical models for high precision coupled cluster cal- culations 13:00{15:00 Lunch October 4, 2010. Session 3. Chair: D. Salahub 15:00{15:30 Poul Jørgensen The divide-expand-consolidate (DEC) coupled cluster method. A linear-scaling approach with correlation energy- based error control 15:30{16:00 Peter Pulay Efficient calculation of the perturbational triples contribu- tions in coupled cluster theory: application to graphene sheets 16:00{16:30 Marc B´enard From model strings of hydrogen or carbon atoms to extended metal atom chains (EMACs) 16:30{17:00 Coffee break October 4, 2010. Session 4. Chair: B. Kirtman 17:00{17:30 Miroslav Urban Properties of confined systems. From CCSD(T) calculations of H− up to the solvated uracil anion 17:30{18:00 Josep Planelles Antibonding hole ground state in InAs quantum dot molecules 18:00{18:30 Tokuei Sako Electronic structure and correlated wave functions of few- electron quantum dots 18:30 Dinner ICCMSE 2010, Psalidi, Kos, Greece, October 3{8 Methods in Quantum Chemistry A symposium in honor of Jiˇr´ı C´ıˇzekandˇ Josef Paldus October 5, 2010. Session 5. Chair: R. Bartlett 09:00{09:30 Dennis Salahub Towards the multiscale modeling of biological systems and processes|i) RNA polymerase and transcription ii) Dynamic water bridges in electron transfer between proteins 09:30{10:00 Andreas Theophilou Does the Kohn and Sham potential have the symmetry of the external potential? 10:00{10:30 Peter Schwerdtfeger Relativistic coupled cluster calculations for parity violation effects in chiral molecules 10:30{11:00 Petr C´arskyˇ Prospects of Using the Second-Order Perturbation Theory of the MP2 Type in the Theory of Electron Scattering by Polyatomic Molecules 11:00{11:30 Coffee break October 5, 2010. Session 6. Chair: P. Jørgensen 11:30{12:00 Bernard Kirtman The linear and nonlinear response of infinite periodic systems to static and/or dynamic electric fields 12:00{12:30 Michael Springborg On the response of large systems to electrostatic fields 12:30{13:00 Vladimir Kell¨o Determination of nuclear quadrupole moments{an example of the synergy of ab initio calculations and microwave spec- troscopy 13:00{15:00 Lunch October 5, 2010. Session 7. Chair: L. Sk´ala 15:00{15:30 Frank Harris Fully correlated wavefunctions for small atoms 15:30{16:00 Uzi Kaldor High-accuracy coupled cluster calculations of atomic proper- ties 16:00{16:30 Ajit Thakkar How well are atomic correlation energies known? 16:30{17:00 Coffee break October 5, 2010. Session 8. Chair: A. Bandrauk 17:00{17:30 Jacob Katriel A quarter century with conjugacy class sums 17:30{17:45 Yi Dong Properties of Sin, Gen, and SinGen clusters 17:45{18:00 Lalitha Ravichandran Partial triples excitation to the Fock space multi-reference singles and doubles: Dipole moment of doublet radicals 18:00{18:15 Subrata Banik Study of molecular vibration by coupled cluster method: Bosonic approach 18:15 Dinner ICCMSE 2010, Psalidi, Kos, Greece, October 3{8 Methods in Quantum Chemistry A symposium in honor of Jiˇr´ı C´ıˇzekandˇ Josef Paldus October 6, 2010. ICCMSE distinguished lectures 09:00{10:00 Kimihiko Hirao 10:00{11:00 Jiˇr´ı C´ıˇzekˇ Diagrams and coupled cluster theory 11:00{12:00 Josef Paldus Symmetry breaking and coupled clusters: Then and now Excursion ICCMSE dinner ICCMSE 2010, Psalidi, Kos, Greece, October 3{8 Methods in Quantum Chemistry A symposium in honor of Jiˇr´ı C´ıˇzekandˇ Josef Paldus October 7, 2010. Session 9. Chair: F. Harris 09:00{09:30 Andre Bandrauk \FAZST"|Femto-Atto-Zepto-Science-Technology: Manipu- lating Electrons with Lasers 09:30{10:00 Lubom´ırSk´ala Uncertainty relations 10:00{10:30 Paul Mezey Alternative Algebraic Approaches in Quantum Chemistry 10:30{11:00 Sourav Pal Properties of excited states using highly accurate coupled- cluster methods ICCMSE 2010 Hotel Kypriotis Village- Kypriotis Panorama- Kypriotis International Conference Center, Psalidi, Kos, Greece, 03-08 October 2010 04 October 2010 SESSION: Symposia 1 & 11 CHAIR: George Maroulis (ROOM 1) Long-range behavior of collision-induced 09:00 – 09:40 Tadeusz Bancewicz polarizability and hyperpolarizability of H2-Rg systems 09:40 – 10:20 Trygve Helgaker Molecules in strong magnetic fields Absorption of Radiation due to Collisions 10:20 – 11:00 Katharine L. C. Hunt of Hydrogen Molecules with Helium Atoms at High Temperatures Coffee Break CHAIR: Katharine L. C. Hunt High resolution spectroscopy as a probe 11:15 – 11:55 Claude Leforestier for ab initio calculations Highly accurate O(N) method for Nano- 11:55 – 12:30 Yuriko Aoki Bio systems Metal Cluster Structures and Properties 12:30 – 13:05 Patrizia Calaminici from Born-Oppenheimer Molecular Dynamics Panaghiotis On the quantum chemical design of nano- clusters with large hyperpolarizabilities. A 13:05 – 13:25 Karamanis bottom to up approach. The GSAM code : A global Search 13:25 – 13:55 Rémi Marchal algorithm of stationary points of Potential Energy Surface applied on clusters. Lunch Break CHAIR: Claude Leforestier 15:00 – 15:35 Andreas M. Koester Auxiliary Density Perturbation Theory Size dependent properties of alkali and 15:35 – 16:10 Vijay Kumar noble metal clusters and effects of doping 1 ICCMSE 2010 Hotel Kypriotis Village- Kypriotis Panorama- Kypriotis International Conference Center, Psalidi, Kos, Greece, 03-08 October 2010 A Full-Configuration-Interaction “Nuclear M. P. de Lara- Orbital” approach 16:10 – 16:45 Castells to a microscopic description of small doped He clusters All-electron ab initio calculations for the 16:45 – 17:00 E.N.Koukaras interaction of glycine and tyrosine with Metal-Organic-Frameworks (MOFs) Coffee Break CHAIR: Andreas M. Koester 17:00 – 17:35 Marianna Safronova Atomic Polarizabilities Theoretical Study of Dinuclear Transition Metal Complexes: Interesting Electronic 17:35 – 18:10 Shigeyoshi Sakaki Structure and Strong Electron Correlation Effect Long-Range Interactions Between Chiral 18:10 – 18:45 Akbar Salam Molecules Effective Screening Medium Method For 18:45 – 19:20 Osamu Sugino Electronic Structure Calculations Laser spectroscopic and theoretical study 19:20 – 19:55 Takayuki Ebata on the structure and encapsulation motif of functional molecules 2 ICCMSE 2010 Hotel Kypriotis Village- Kypriotis Panorama- Kypriotis International Conference Center, Psalidi, Kos, Greece, 03-08 October 2010 05 October 2010 SESSION: Symposia 1 & 11 CHAIR: Yuriko Aoki (ROOM 1) CHAIR: Marianna Safronova Approximate Spin-Projected Spin- Unrestricted Density Functional Theory 09:00 – 09:40 Masayoshi Nakano Method: Application to Diradical Character Dependences of Second Hyperpolarizabilities Computational chemistry as a tool for a 09:40 – 10:20 Philippe Sautet molecular scale understanding of heterogeneous catalysis Coffee Break CHAIR: Masayoshi Nakano Interactions of model biomolecules. 11:15 – 11:55 Miroslav Urban Benchmark CC calculations within MOLCAS Relationship between Second Hyperpolarizability and Diradical 11:55 – 12:15 Hitoshi Fukui Character in Open-Shell Singlet Metal- Metal Multiply bonded Systems Partial vs. integer electron transfer in molecular assemblies : on the importance 12:15 – 12:35 Victor Geskin of multideterminant theoretical description and the necessity to find a solution within DFT Chemical and Physical similarities and 12:35 – 12:55 A.Zdetsis their role for designing novel functionalizable nanomaterials Exploring the potential energy 12:55 – 13:30 Jijun Zhao surface of medium-sized clusters Lunch Break 3 ICCMSE 2010 Hotel Kypriotis Village- Kypriotis Panorama- Kypriotis International Conference Center, Psalidi, Kos, Greece, 03-08 October 2010 CHAIR: Takayuki Ebata 15:00 – 15:35 Ove Christiansen Vibrational Coupled Cluster Theory Claude Pouchan and Theoretical study of IR and Photoelectron spectra of small Gallium-Arsenide 15:35 – 15:55 Rémi Marchal clusters. Quantum-Chemical Calculations of the 15:55 – 16:45 Filip Uhlík Metallofullerene Yields in the X@C74, L@C74, and Z@C82 Series Coffee Break 4 ICCMSE 2010 Hotel Kypriotis Village‐ Kypriotis Panorama‐ Kypriotis International Conference Center, Psalidi, Kos, Greece, 03‐08 October 2010 04 October 2010 SESSION: Use of Computational Methods in Food Technology CHAIR: TBC, (ROOM 4) Benjamin Le Reverend, Peter J. Measuring and modelling the 09:00 – 09:30 Fryer, Ian Smart, structure of chocolate Serafim Bakalis Fady Mohareb, The application of support Arturas Grauslys, vector machines and Fourier Conrad Bessant, transform infrared 09:30 – 10:00 Efstathios Z.