Tags: materials science

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Materials science is the understanding and application of properties of matter. Materials science studies the connections between the structure of a material, its properties, methods of processing and performance for given applications.

Please see the nanoHUB Group Materials Science for highlighted materials science related items.

For educators please see the nanoHUB group MSE Instructional Exchange

For the latest tools that combine materials science with machine learning and data science see the nanoHUB group Data Science and Machine Learning

Downloads (1-4 of 4)

  1. A MATLAB code for Hartree Fock calculation of H-H ground state bondlength and energy using STO-4G

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    08 Aug 2006 | | Contributor(s):: Amritanshu Palaria

    Hartree Fock (HF) theory is one of the basic theories underlying the current understanding of the electronic structure of materials. It is a simple non-relativistic treatment of many electron system that accounts for the antisymmetric (fermion) nature of electronic wavefunction but does not...

  2. A Python code for material composition lines - composition line utility

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    11 Sep 2013 | | Contributor(s):: Amritanshu Palaria

    In material science and chemical thermodynamics, phase diagrams play an important role. In composition-phase diagrams, compositions of the various components constitute, depending on how the composition may change, one or more axes of the diagram. In the sub-space formed by only the composition...

  3. Franck-Condon Overlap Integrals

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    23 May 2014 | | Contributor(s):: Bryan M. Wong

    Franck-Condon Overlap Integrals: calculates the vibrational overlap integral between two nuclear wavefunctions using the formalism developed by Sharp and Rosenstock [J. Chem. Phys., 41, 3453 (1964)].

  4. MATLAB Scripts for "Quantum Transport: Atom to Transistor"

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    15 Mar 2005 | | Contributor(s):: Supriyo Datta

    Tinker with quantum transport models! Download the MATLAB scripts used to demonstrate the physics described in Supriyo Datta's book Quantum Transport: Atom to Transistor. These simple models are less than a page of code, and yet they reproduce much of the fundamental physics observed in...