Computational Chemistry


Categories: Miscellaneous
Includes lifetime access

Course Overview

Detailed computational chemistry approach using Quantum Espresso Software. Running it on supercomputer.

Quantum ESPRESSO is a software suite for ab initio quantum chemistry methods of electronic-structure calculation and materials modeling, distributed for free under the GNU General Public License. It is based on Density Functional Theory, plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft). ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization

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