Menu
▾
▴
[Wavepacket-user] Version 7.2.0 released (18-Jan-2024)
|
From: Burkhard S. <bur...@wi...> - 2024-01-18 14:29:55
|
<!DOCTYPE html>
<html>
<head>
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Dear friends of the Matlab version of WavePacket,<br>
<br>
this is to announce today's release of version 7.2.0 (<a
href="https://sourceforge.net/p/wavepacket/matlab/git/ci/36a004bbbe5b9dc24283080d4199592dd0f3bc82/">Git
hash value 36a004bb...</a>) which provides a number of useful
extensions and fixes to our software package:<br>
<br>
* Added several variants of FSSH, among them the FSSH-2 described
<a href="https://doi.org/10.20347/WIAS.PREPRINT.3071">here</a><br>
* Added a variant of SSSH with a different hop criterion<br>
* Added a variant of QTSH with a different equation of motion<br>
* Added the trapezoidal rule for propagating the electronic
amplitudes<br>
* Added several potential energy models: mainly linear vibronic
coupling with conical intersections<br>
* For momentum re-scaling, simply use the norm of the NAC vectors<br>
* Fixed initial conditions for the splitting schemes<br>
* Improved bookkeeping of sub-steps in short time propagators<br>
* Minor changes of a few initial wave functions</p>
<p>Best regards from Berlin/Germany<br>
Burkhard<br>
</p>
<pre class="moz-signature" cols="72">--
*-----------------------------+----------------------------------------*
| PD Dr. Burkhard Schmidt | Email: <a class="moz-txt-link-abbreviated" href="mailto:bur...@wi...">bur...@wi...</a> |
| Weierstraß-Institut | Phone: +49 30 20372 536 |
| Mohrenstr. 39, 10117 Berlin | <a class="moz-txt-link-abbreviated" href="http://www.wias-berlin.de">www.wias-berlin.de</a> & <a class="moz-txt-link-abbreviated" href="http://www.mardi4nfdi.de">www.mardi4nfdi.de</a> |
*-----------------------------+----------------------------------------*
</pre>
</body>
</html>
|
