http://www.nccs.gov/leadership-science/petascale-early-science/quantum-monte-carlo-calculation-of-the-energetic-thermodynamics-and-structure-of-water-and-ice/
http://tinyurl.com/c4co7a "Using advanced QMC to Probe the Structure of Water PI: David Ceperly, University of Illinois Code: QMCPACK Allocation: 32 million hours Obtaining an accurate microscopic description of water structure is of great interest to researchers in physics, biophysics and chemistry . After decades of effort, an accurate first-.principles simulation of liquid watera problem fundamental for many applicationsremains elusive. Researchers still do not have a description of the microscopic physics of water, including the bonding behavior of the hydrogen atoms. A team headed by computational physicist David Ceperley of the University of Illinois at Urbana-Champaign is using Oak Ridge National Laboratory’s petascale Jaguar supercomputer to conduct advanced Quantum Monte Carlo (QMC) calculations of the energetics, thermodynamics, and structure of water and ice. QMC techniques are computer algorithms that simulate quantum systems, with the goal of accurately describing the electronic structure and thereby compute the forces and stable structures. The team will use the Diffusion Monte Carlo method, to perform first-principles simulation of liquid water and to give a more accurate description of its structure and dynamics. Achieving this goal would have breakthrough impacts on atomic-scale biological simulations and would be a benchmark for first-principles simulation of systems involving dozens up to hundreds of molecules. " <end> Somehow, I'm sure the answer will involve 42. http://www.newscientist.com/article/dn16925-sciences-most-powerful-computer-tackles-first-questions.html http://tinyurl.com/cfa4yf
