This is the Windows app named RAtom whose latest release can be downloaded as ratom-1.6.6.tar.gz. It can be run online in the free hosting provider OnWorks for workstations.
Download and run online this app named RAtom with OnWorks for free.
Follow these instructions in order to run this app:
- 1. Downloaded this application in your PC.
- 2. Enter in our file manager https://www.onworks.net/myfiles.php?username=XXXXX with the username that you want.
- 3. Upload this application in such filemanager.
- 4. Start any OS OnWorks online emulator from this website, but better Windows online emulator.
- 5. From the OnWorks Windows OS you have just started, goto our file manager https://www.onworks.net/myfiles.php?username=XXXXX with the username that you want.
- 6. Download the application and install it.
- 7. Download Wine from your Linux distributions software repositories. Once installed, you can then double-click the app to run them with Wine. You can also try PlayOnLinux, a fancy interface over Wine that will help you install popular Windows programs and games.
Wine is a way to run Windows software on Linux, but with no Windows required. Wine is an open-source Windows compatibility layer that can run Windows programs directly on any Linux desktop. Essentially, Wine is trying to re-implement enough of Windows from scratch so that it can run all those Windows applications without actually needing Windows.
RAtom solves nonlinear Kohn-Sham equation for the neutral atom. The adaptive algorithm based on finite element method (FEM) is implemented.
Discretization of the differential eigenvalue problem is done by finite element method with Lobatto polynomials as a basis functions. High order Gauss quadratures are applied in order to obtain the total energy of atom with absolut accuracy of 1E-6 hartree.
Disctretization leads to generalized eigenvalue problem, which is solved by procedures from LAPACK libraries.
The program is implemented in C++, it runs as a single thread.
The implemented algorithm is described in the following papers:
1. Z. Romanowski, "Adaptive solver of a Kohn-Sham equation for an atom", Modelling Simul. Mater. Sci. Eng. vol. 17, 045001 (2009)
2. Z. Romanowski, "Application of h-adaptive, high order finite element method to solve radial Schrödinger equation", Molecular Physics, vol. 107, pp. 1339-1348 (2009).
Further questions: firstname.lastname@example.org
- Kohn-Sham equation
- Finite Element Method
- Adaptive algorithm
- Numerical method in C++
Science/Research, Education, Advanced End Users, Developers
This is an application that can also be fetched from https://sourceforge.net/projects/ratom/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.