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Cathy Rohrer Posts: 584 Joined: 2/6/2007

The goal of this work is to build an objectoriented code that couples singlescale computational models from the microscopic to the mesoscopic to the macroscopic based on density functional theory. S/PHI/nX is a planewave code written in C++, which (i) utilizes a matrixbased formulation of densityfunctional theory and (ii) is completely objectoriented and modular. The matrixbased notation provides an efficient tool to describe new algorithms and gives direct access to fast BLAS3 (matrixmatrix) routines which are significantly faster than singleelement or vector operations on modern computer architectures. The high level of modularity makes it easy for beginners to understand, modify and test parts of the code without affecting the rest of the program. The code runs on SuSE Linux Professional 9.3, Apple Mac OS X 10.4, and Windows XP systems. Free download is available to registered users.
Citation: "the pseudopotential planewave code S/PHI/nX  abinitio based multiscale library," Algorithm Design and Modeling Group, Computational Materials Design Department, MaxPlanckInstitut für Eisenforschung. Last updated 150306. Recommendations from the site: Before starting using S/PHI/nX for the first time we strongly recommend to study the following papers thoroughly: * Iterative minimization techniques for abinitio totalenergy calculations: molecular dynamics and conjugategradients M.C.Payne, M.P.Teter, D.C.Allan, T.A.Arias, J.D.Joannopoulos, Rev.Mod.Phys. 64, 10451097 (1992) This rather detailed review paper gives a good starting point to understand the basic concepts of DFT calculations. * Densityfunctional theory calculations for polyatomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler, Comput. Phys. Commun. 107, 187222 (1997) This article is deticated to S/PHI/nX's predessor code fhi98md. It is explained how a pseudopotentialplanewave code generally works. * Ab initio pseudopotentials for electronic structure calculations of polyatomic systems using densityfunctional theory. M. Fuchs, M. Scheffler, Comput. Phys. Commun. 119, 6798 (1999). Learn how pseudopotentials can be generated. Access Site Access registration Also see entry FHI98md 

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