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.
Work with references
- Mendeley - desktop and online software for reference management. Free analogue of EndNote which can also do automatic extraction of metadata (title, journal, abstract, authours) from the PDFs that you already have. Also has a Word plug-in.
- Copernic Yahoo, Google
- CiteULike
- EndNote
- CrossRef + ScienceDirect + ACS
- ISI
- Scopus
Everyday desktop tools
Time management
Interesting
Link exchange
