On the dogmatic spirit we discuss the issue applicability ofadiabatic functional also in strong high frequencylaser-fields. On the pragmatic side we explain the necessity ofusing a TUNED range-separated time-dependent and timeindependent density functional theory for difficult systems.For DFT we bring examples for symmetric cationic radicals, su...
Creator:
Baer, Roi (Hebrew University)
Created:
2009-01-15
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing the excitation, charge, spin, and vibrational dynamics in a variety of novel materials, including carbon nanotubes, quantum dots, conducting polymers,...
Creator:
Prezhdo, Oleg (University of Washington)
Created:
2009-01-15
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
The growing demand for realistic methods that would calculatechemical reactions in biological systems resulted with thedevelopment of hybrid quantum mechanical (QM) molecularmechanical (MM) schemes. Recent years have proven schemes thatare based on concepts from valence bond (VB) methodology, to bebeneficial for the description of enzyme catalys...
Creator:
Shurki, Avital (Hebrew University)
Created:
2009-01-15
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theoryis a rigorous and powerful method to simulate quantum dynamics in complexmany-body problems. This approach extends the regular MCTDH theory ofMeyer, Manthe, and Cederbaum to include several dynamically contractedlayers whose equations of motion are determined from variatio...
Creator:
Wang, Haobin (New Mexico State University)
Created:
2009-01-15
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
I will present two different half-talks. In the first section, I will focus on the ideas behind replica exchange molecular dynamics, with an emphasis on improving efficiency by optimizing the time between attempted exchanges in Monte Carlo. In the second half, I will present a peculiarity of Langevin thermostats, which could cause substantially ...
Creator:
Roitberg, Adrian E. (University of Florida)
Created:
2009-01-15
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
The photophysics of extended systems like conjugated polymers or molecularaggregates is characterized on the one hand by the properties of themolecular building blocks and on the other hand by the delocalized nature ofthe electronic excitations, i.e., the formation of excitonic states. Thedynamical phenomena induced by photoexcitation therefore ...
Creator:
Burghardt, Irene (École Normale Supérieure)
Created:
2009-01-15
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
Molecular dynamics simulation has become a powerful tool for studying biochemical properties. At the heart of these calculations is the potential energy function that describes intermolecular interactions in the system, and often it is the accuracy of the potential energy surface that determines the reliability of simulation results. The current...
Creator:
Gao, Jiali (University of Minnesota, Twin Cities)
Created:
2009-01-15
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.