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PHASE

  • Openness:3 ★★★
  • Document quality:3 ★★★

An electronic structure calculation program based on the density functional theory and the pseudo potential scheme with a plane wave basis set. This is a powerful tool to predict the physical properties of unknown materials and to simulate experimental results such as STM and EELS. This also enables users to perform long time molecular dynamics simulations and to analyze chemical reaction processes. This program is available on a wide variety of computers from single-core PCs to massive parallel computers like K computer. The whole source code is open to public.

Developer's Voice

Takahisa Ohno (National Institute for Materials Science, NIMS)

History of PHASE

The original version of this set of the computer programs “PHASE/0” was developed by the members of the Theory Group of Joint Research Center for Atom Technology (JRCAT), based in Tsukuba, in the period 1993-2001. Since 2002, this set has been tuned and new functions have been added to it as a part of the national project “Frontier Simulation Software for Industrial Science (FSIS)”, which is supported by the IT program of the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan. Since 2006, this program set has been developed as a part of the national project “Revolutionary Simulation Software (RSS21)”, which is supported by the next-generation IT program of MEXT of Japan. Since 2013, this program set has been further developed centering on PHASE System Consortium.

Feature of PHASE

PHASE/0 is the first-principles molecular dynamics program based on the density functional theory with using pseudopotentials, which can run on various kinds of computational environments from personal PC’s to large scale parallel computers as K computer. Tunings, for example, concering about the highly accurate electronic structure calculations as hybrid functional calculations are still going on, and the tunned programs will be provided. The GUI program of “PHASE-Viewer” also helps you to prepare input data and to analyze the calculated results obtained by PHASE/0.

Future of PHASE

PHASE/0 is continuously being developed and the user support is being provided by “PHASE System Consortium”. We are now tuning the program and adding functionalities on it to make PHASE/0 be more suitable to investigate various materials, e.g., batteries and permeable membranes not only semiconducting devices and magnetic materials. We also planning to develop multi-scale computation schemes using other software, e.g., classical molecular dynamics programs.

Dream of developers

Our dream is to provide the standard and efficient first-principles program, with using which even an under graduate student can perform the same level studies as the present professional researchers can execute using the super computers.

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