[Audio] Tutorial 3: Materials Simulation by First-Principles Density Functional TheoryThis two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano- structures and extended periodic materials.
http://nanohub.org/resources/9716
Tue, 23 Sep 2014 14:51:05 +0000HUBzero - The open source platform for scientific and educational collaborationThis two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano- structures and extended periodic materials.nanoHUB.orgsupport@nanohub.orgno1st principles, ab initio, computational material science, course lecture, density functional theory, DFT, materials science, molecular dynamics, Summer SchoolUmesh V. Waghmareen-gbCopyright 2014 nanoHUB.orgResourcesTutorial 3a: Materials Simulation by First-Principles Density Functional Theory I
http://nanohub.org/resources/9683
no1st principles, computational material science, course lecture, density functional theory, DFT, materials science, phonon molecular dynamics dispersion, phonon scattering, phonons, Summer SchoolUmesh V. WaghmareUmesh V. WaghmareOnline PresentationsTue, 14 Sep 2010 23:30:48 +0000/http://nanohub.org/site/resources/2010/09/09705/2010.07.15-NCN-T3a-Waghmare.mp3Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II
http://nanohub.org/resources/9684
no1st principles, ab initio, computational material science, course lecture, density functional theory, DFT, Kohn-Sham, many-body, materials science, molecular dynamics, Summer School, wave functionsUmesh V. WaghmareUmesh V. WaghmareOnline PresentationsTue, 14 Sep 2010 23:30:51 +0000/http://nanohub.org/site/resources/2010/09/09709/2010.07.15-NCN-T3b-Waghmare.mp3