Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Calculating the thermodynamics of nanoscale systems presents challenges in the simultaneous treatment of the electronic structure, which determines the interactions beten atoms, and the statistical fluctuations that become ever more important at shorter length scales. Here  present a highly scalable method that combines ab initio electronic structure techniques,  use the Locally Self-Consitent Multiple Scattering (LSMS) technique, with the Wang-Landau (WL) algorithm to compute free energies and other thermodynamic properties of nanoscale systems. The combined WL-LSMS code is targeted to the study of nanomagnetic systems that have anywhere from about one hundred to a few thousand atoms. The code scales very ll on the Cray XT5 system at ORNL, sustaining 1.03 Petaflop/s in double precision on 147,464 cores.
['Markus Eisenbach', 'C.-G. Zhou', 'D. M. C. Nicholson', 'G. Brown', 'Jeffrey M. Larkin', 'Thomas C. Schulthess']
I am writing a research paper on a idea A scalable method for ab initio computation of free energies in nanoscale systems
[{"from": "human", "value": "I am writing a research paper on a idea A scalable method for ab initio computation of free energies in nanoscale systems"}, {"from": "gpt", "value": "Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Calculating the thermodynamics of nanoscale systems presents challenges in the simultaneous treatment of the electronic structure, which determines the interactions beten atoms, and the statistical fluctuations that become ever more important at shorter length scales. Here  present a highly scalable method that combines ab initio electronic structure techniques,  use the Locally Self-Consitent Multiple Scattering (LSMS) technique, with the Wang-Landau (WL) algorithm to compute free energies and other thermodynamic properties of nanoscale systems. The combined WL-LSMS code is targeted to the study of nanomagnetic systems that have anywhere from about one hundred to a few thousand atoms. The code scales very ll on the Cray XT5 system at ORNL, sustaining 1.03 Petaflop/s in double precision on 147,464 cores."}]