For managers in established firms the Internet is a tough nut to crack. It is simple to set up a web presence, but difficult to create web-based business models. The brave new worl...
We illustrate recent progress in developing algorithms for solving the Kohn-Sham problem. Key ingredients of our algorithm include pseudopotentials implemented on a real space gri...
James R. Chelikowsky, Murilo L. Tiago, Yousef Saad...
: The evaluation of the electron density based similarity function scales quadratically with respect to the size of the molecules for simplified, atomic shell densities. Due to the...
In this article we explore techniques to detect and visualize features in data from molecular dynamics (MD) simulations. Although the techniques proposed are general, we focus on ...
John Wilkins, Kaden Hazzard, Raghu Machiraju, Same...
: Over the last three decades there has been significant progress in the first principles methods for calculating the properties of materials at the quantum level. They have largel...
Yang Wang 0008, G. M. Stocks, Aurelian Rusanu, D. ...