Links
Density functional theory (DFT)
- SIESTA - ab initio package for calculations of big systems.
- Modern Methods and Algorithms of Quantum Chemistry - a very nice free tutorial of main DFT methods.
- XCrysDen - crystalline and molecular structure visualisation package for postprocessing the calculations results. One of the few programs suitable for periodic systems. Works on any platfrom.
- Accelrys Materials Studio - very good tool for creation of initial geometries for simulations. Can create crystals, cleave surfaceand move molecules - all in a visual environment.
- Accelrys Discovery Studio - a powerful free tool for visualization of molecules, especially proteins. Has an ActiveX version for embedding the structures into your PowerPoint presentations.
- Intel Fortran 9.1 compiler options (flags) and one more copy - I always spend much time on finding them.
- Kubuntu Linux - all DFT codes are developed in Fortran and work in Linux environment. This Linux distribution with KDE will make your transition from Windows less painful. Best PCWorld software of 2005.
- JMol - an open-source Java viewer for three-dimensional molecular structures. Can export to POVRay.
- Orbitron - a gallery of atomic orbitals. A good place to refresh your knowledge of chemistry and bonding basics. Check the "Dots" visualizations!
- Webelements - periodic table with lots of extra information. I often check the electronic structure there and existing compounds of the elements and their structures.
- Physics conferences calendar - conferences and workshops interesting for me. Physics, DFT, Materials Science, Chemistry, Photonics, Nanoscience mainly in US and Canada.
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