Siam Quantum Version 1.2.10

Post date: Feb 29, 2016 7:21:39 AM

is a major feature enhancement release

What's new.

• The Chachiyo correlation functional - After making quite a buzz in July (see Physics Today article "A simpler ingredient for a complex calculation", which kindly mentioned our paper in JCP "Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities"), the Chachiyo's formula has made headlines in Thailand.
• Please also see the submitted Letter to Editor (JCP) by V.V. Karasiev.
• The Chachiyo's correlation is now available as an alternative to VWN5 functional. Look at the source file dft.c if you would like to implement it in your code or make the GGA version of the functional.

• Density Function Theory (DFT) - Currently LDA method such as Slater exchange, VWN5, and the Chachiyo's correlation functional. This means you can optimize or find the MECP structure using DFT.
• Check back soon for GGA correction such as Beck88 or LYP along with the support for parallelization
• For example: option -DFT=S:VWN5 uses Slater exchange and VWN5 correlation, and option -DFT=S:CHACHIYO is for the Slater exchange + Chachiyo correlation combination.

• Quantum Molecular Dynamics Simulation - The above animation was created with the command #SQ.EXE benzene-he.xyz 321g.txt -QMD -INITVEL=benzene-he-vel.xyz -QMDMAX=50
• It produced trajectory file called "traj.xyz" which could be viewed using VMD. See the files in the \examples and \basis directory. Simply run #SQ.EXE without any arguments for more info.
• How much kinetic energy does it take to push a helium atom into a benzene ring? This simple question has an interesting application because experimentally a helium atom has been successfully embedded into molecules like Dodecahedrane (C20H20) or Fullerene (C60).
• See Documentation for details
• Apply External Uniform Electric Field - Siam Quantum now can compute electronic energy and forces when an external electric field is applied, with the option "-EF=EX,EY,EZ".
• Combined with quantum molecular dynamics, you can now study how a molecule moves under intense laser field.
• Combined with excited state calculation, you can see how the energy gap changes as a function of surrounding electric field
• Combined with MECP or OPT you can study how spin-crossing or geometry of the molecule changes due to the applied electric field.

Please cite this work as:

T. Chachiyo et al. (2016) "Siam Quantum: a compact open-source quantum simulation software for molecules," Thailand. see https://sites.google.com/site/siamquantum.

Get it now.

• Source code
• Windows XP Executable
  • Linux Executable
  • Basis Set (using GAMESS-US format)