Who should be credited with contributing this tool? Who worked on it? Please list all of the authors for this work, in order of importance from top to bottom:
|Contributor Name||nanoHUB login or other contact information|
|Jane Researcher||Some University|
NOTE: You can supply more details about the contributions these people made and other acknowledgements in the Credits section below.
At a Glance
HARES: Highperformance fortran Adaptive grid Real space Electronic Structure
HARES calculates atomic level electronic structure, within density functional theory, of crystals and small molecules using a real space, adaptive grid.
HARES is an ab initio electronic structure code based on density functional theory (DFT). In comparison with other types of DFT codes, it’s principal distinction is that, using a delta function basis, that is, discretizing the Hamiltonian on a real-space mesh, the system can be naturally subdivided and cast onto parallel processors. The amount of inter-processor communication is then limited to border cells, which are needed for computing the Laplacian, and various sorts of integrations which require access to functions defined throughout the whole simulation domain.
HARES is made even more efficient by employing an adaptive grid in real space for representation of the eigenfunctions, with points distributed according to the electro-negativity of the ions. The adaptive grid can be mapped onto a regular grid in (generally) curvilinear coordinates through the proper definition of a metric. Finally, due to the real-space basis of the problem, the Hamiltonian is naturally sparse (7-diagonal) and iterative methods for determining eigenvalues can be used.
HARES is written in High Performance Fortran, which is a version of fortran based on Fortran 90 but including structures for easy parallel coding. The input consists of information describing the location of the ions (and library files containing the pseudo-potentials of each), specification of the unit cell size and geometry, and various other switches for tuning the efficiency or specifying the desired output, etc.
Are there any related seminars, tutorials, homework assignments, or other items on nanoHUB? Any other books or references that help explain the theory? If so, list them here:
- Chapter 7 in Important Book by Joe Programmer, Addison-Wesley, 2005.
Is your tool built on top of some other well-known simulator or engine? If so, then credit that simulator here:
Powered by Other Tool developed at Some University. For more details, see http://someuniversity.com/othertool
Was your tool built by a large team of people? Then describe their roles here:
|Joe Programmer, Jane Researcher||Core engine|
|Bob Helper||GUI development|
Was this work funded by a grant? Give thanks here:
This work was funded by the Society of Deep Pockets (SDP) and the Network for Huge Projects (NHP).
How would you like people to cite this work? Here's a suggestion:
If you are using the tool for any publication, we request that you cite:
- "My Paper," Joe Programmer, Jane Researcher, Extra Special Journal Volume 3, No. 5 pp 123-456 (2006).
- Simulations were performed by HARES on http://nanohub.org