Software SC-IVR | EGI Applications Database

Applications Database
Supporting
Applications Database
Supporting
Applications Database
Supporting
Applications Database
Supporting

.noscript.softwareentry {display: block;width: 1000px;}.noscript.softwareentry .field {display: block;padding-bottom: 0.5em;padding-left: 10em;width: auto;text-align:left;}.noscript.softwareentry .field .fieldtype {color: #444444;display: inline-block;font-weight: bold;min-width: 90px;vertical-align: top;width: 90px;}.noscript.softwareentry .field .fieldvalue {display: inline-block;max-width: 780px;text-align:left;}.noscript.softwareentry .field.image {height: 100px;left: -110px;position: absolute;top: 0;width: 100px;.height: 100px;border:none;}

Name:SC-IVR

Description:SC-IVR

Abstract:Semiclassical (SC) initial value representation (IVR) methods are used to calculate the thermal rate coefficents for the gasphase reaction (like H+H2, N+N2, O+O3). This program use Cartesian coordinates in the full space to carry out the calculations; it does not invoke the conservation of total angular momentum J to reduce the problem to fewer degrees of freedom and solve the problem separately for each value of J, as is customary in quantum mechanical treatments. The behaviours of the SCIVR methodology are: first we used the semiclassical coherentstate propagator of Herman Kluk (HK). Second, the Bolzmannized flux operator can be tuned continuosly between the traditional halfsplit and Kubo forms. Third, the normalization integral is express in terms of simple constrained partition functions.

Url:https://appdb.egi.eu/store/software/sc.ivr

Created:2010-05-01

Last updated:2013-09-04

INTEGRATION

ABOUT

HELP

AppDB is an EGI service provided by IASA,
co-funded by the EGI Foundation (EGI.eu) and EGI-Engage

AppDB is developed by the Institute of Accelerating Systems and Applications, Greece on behalf of EGI.eu.

AppDB v5.6.11

Signed Out

You were signed out of the EGI Application Database.
The page will reload in seconds.