[Slides] Tutorial 3: Materials Simulation by First-Principles Density Functional Theory
http://nanohub.org/resources/9716
Sun, 17 Feb 2019 13:50:52 +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.orgnocourse lecture, molecular dynamics, ab initio, density functional theory, Summer School, DFT, 1st principles, computational material science, materials scienceUmesh V. Waghmareen-gbCopyright 2019 nanoHUB.orgResourcesTutorial 3a: Materials Simulation by First-Principles Density Functional Theory I
http://nanohub.org/resources/9683
This lecture provides 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.Outline:Phonons, soft modesFirst-principles Density Functional TheoryComputational Materials Sciencehttp://nanohub.org/site/resources/2010/09/09704/2010.07.15-NCN-T3a-Waghmare.pdfThis lecture provides 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.Outline:Phonons, soft modesFirst-principles Density Functional TheoryComputational Materials Sciencenocourse lecture, dev/funded by NCN@Purdue, hosted/taped by NCN@Purdue, from Purdue, from outside NCN, phonons, density functional theory, Summer School, phonon molecular dynamics dispersion, DFT, 1st principles, phonon scattering, computational...Umesh V. WaghmareUmesh V. WaghmareOnline PresentationsTue, 14 Sep 2010 23:30:48 +0000http://nanohub.org/site/resources/2010/09/09704/2010.07.15-NCN-T3a-Waghmare.pdfTutorial 3b: Materials Simulation by First-Principles Density Functional Theory II
http://nanohub.org/resources/9684
http://nanohub.org/site/resources/2010/09/09708/2010.07.15-NCN-T3b-Waghmare.pdfnocourse lecture, molecular dynamics, ab initio, dev/funded by NCN@Purdue, hosted/taped by NCN@Purdue, from Purdue, from outside NCN, many-body, density functional theory, Summer School, DFT, 1st principles, wave functions, computational material...Umesh V. WaghmareUmesh V. WaghmareOnline PresentationsTue, 14 Sep 2010 23:30:51 +0000http://nanohub.org/site/resources/2010/09/09708/2010.07.15-NCN-T3b-Waghmare.pdf