Dear group members, If you are interested in giving a talk (strongly recommended as we are all local! Let me know ASAP to organize topics , let's start submitting abstracts) Alan Alán Aspuru-Guzik | Associate Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru ---------- Forwarded message ---------- From: Neepa Maitra <nmaitra(a)hunter.cuny.edu> Date: Mon, Oct 10, 2011 at 2:38 PM Subject: Contributed abstracts to the "DFT for Chemical Physics" Symposium at 2012 APS March Meeting. To: Dear friends and colleagues, Please forgive the intrusion, especially if you are receiving this twice. We are hoping to re-energize DFT at the APS March meeting, February 27-March 2, 2012, Boston, MA, with a large symposium with several invited talks on DFT in Chemical Physics (description below). There will also be a pre-meeting tutorial on DFT and TDDFT on the Sunday immediately before the meeting. We hope that you and your group members will come and participate in the meeting with oral contributions. Please submit your abstract as usual via http://www.aps.org/meetings/march/ specifying the sorting category 05.1.2 (Division of Chemical Physics), description below. For a description of the pre-meeting tutorial, please see http://www.aps.org/meetings/march/events/tutorials/1.cfm Best, Kieron Burke and Neepa Maitra ------------- Symposium description: Density Functional Theory for Chemical Physics (Sorting Category 05.1.2, Division of Chemical Physics) Density Functional Theory, in both its ground-state and time-dependent (TD) flavors, is an exact reformulation of the non-relativistic quantum mechanics of many-body systems. Used in more than 10,000 papers per year, DFT provides an unprecedented balance of accuracy and efficiency for electronic structure calculations in molecules, clusters, and solids. DFT is often the only computationally feasible, quantum mechanical approach to some of the most interesting and topical problems in chemical physics today: from stacking interactions in DNA, to the design of solar cell candidates, to photodynamics and molecular transport. There are however many problems for which DFT performs notoriously poorly. Several open questions that will be addressed are: - Orbital-free DFT: A dream or a reliable reality? - Weak molecular interactions: how reliable and universal are the functionals for hydrogen bonds? for van der Waal’s? - Strongly-correlated systems: Can we dissociate H2 and H2+ correctly? - Energy applications: What are the realistic prospects for accurate modeling of energy applications? What are the most crucial aspects of the approximate functionals for this purpose? - Excitons: Can they be described in TDDFT? - Potential-energy surfaces: How can we make potential energy surfaces globally accurate enough to be used confidently for phenomena such as photo-induced dynamics in biomolecules? - Beyond Born-Oppenheimer: How should we correctly account for ionic motion coupled to electron dynamics? - Strong-field physics: How useful is time-dependent DFT for attosecond control, multiple-ionization, charge-resonance enhanced ionization...? This symposium will highlight recent advances in both theory development and applications. --------------------------------------------------------- Neepa Maitra nmaitra(a)hunter.cuny.edu Associate Professor, Rm 1214E HN phone: 212-650-3518 Department of Physics and Astronomy fax: 212-772-5390 Hunter College & City University of New York 695 Park Avenue, New York, NY 10065, USA. http://www.hunter.cuny.edu/physics/faculty/maitra/home