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For example, if an electron wave packet is initially localized in a region of atomic dimensions (i.e., 10 −10 m) then the width of the packet doubles in about 10 −16 s. Clearly, particle wave packets spread out very rapidly indeed (in free space): [ 17 ] For instance, after 1 ms, the width will have grown to about a kilometer.
The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years. Most of them are large, often containing several separate programs, and have been developed over many years.
Proprietary, free trial available Wavefunction, Inc. TeraChem: No No Yes Yes No No Yes No Yes High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available ...
Multi-configuration time-dependent Hartree (MCTDH) is a general algorithm to solve the time-dependent Schrödinger equation for multidimensional dynamical systems consisting of distinguishable particles.
Projects the electron wave functions and density onto a real-space grid to calculate the Hartree and exchange-correlation potentials and their matrix elements. Besides the standard Rayleigh-Ritz eigenstate method , it allows the use of localized linear combinations of the occupied orbitals (valence-bond or Wannier-like functions), making the ...
CFD software, as any software, can be developed in various "realms": Business; Academic; Open Source. As far as CFD is concerned, a thorough discussion of these software development paths can be found in the statement by Zaleski. [14] Gerris was distributed as free and open-source software right from the onset of the project. [15] [16]
WSJT, the predecessor to WSJT-X, was originally released in 2001 and has undergone several major revisions. Communication modes have been both added and removed from the software over the course of its development. Since 2005, the software has been released as open source software under the GNU General Public License. This licensing change ...
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