A calculation that starts at the level of established laws of physics and does not make assumptions such as empirical model and fitting parameters. See also ab initio
Transition to Atomic Wire Electrode Actuates Gold-thiol Spin Valve
04 Aug 2020 | | Contributor(s):: Avinash Prakash, Peeyush Agarwal, Elif Ertekin
Noting the employment of the Born-Oppenheimer approximation and the neglection of inelastic scattering events, simulations of non-equilibrium charge transport within density-functional theory detect variations in the probability of transmission which depend upon the magnetic state of the...
ME 697R Lecture 5.2: First Principles Method - Electronic Structure of Solids
29 Oct 2019 | | Contributor(s):: Xiulin Ruan
Fundamentals of Phonon Transport Modeling L4: Anharmonic Lattice dynamics, First Principles
04 Jan 2017 | | Contributor(s):: Alan McGaughey, Xiulin Ruan
Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.
Analyzing Variability in Short-Channel Quantum Transport from Atomistic First Principles
05 Nov 2015 | | Contributor(s):: Qing Shi
IWCE 2015 invited presentation. Due to random impurity fluctuations, the device-to-device variability is a serious challenge to emerging nanoelectronics. In this talk I shall present a theoretical formalism and its numerical realization to predict quantum-transport variability from...
[Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science
20 Nov 2012 | | Contributor(s):: Elif Ertekin
Title: Advances in first-principles computational materials science Subtitle: Things we can calculate now, that we couldn't when I was in grad school. The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose...
Large-scale first principles configuration interaction calculations of optical absorption in boron clusters
07 Mar 2012 | | Contributor(s):: Ravindra L Shinde
We have performed systematic large-scale all-electron correlated calculations on boron clustersBn (n=2–5), to study their linear optical absorption spectra. Several possible isomers of each clus-ter were considered, and their geometries were optimized at the coupled-cluster singles doubles(CCSD)...
Atomistic Material Science
03 Nov 2011 | | Contributor(s):: Alejandro Strachan
This course introduces first principles electronic structure calculations of materials properties and the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.
Tutorial 1: Atomistic Material Science - ab initio simulations of materials
This lecture introduces first principles electronic structure calculations of materials properties.It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and Density Functional Theory and numerical approximations used in computer simulations.
Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials
This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.
Mesoscopic Simulations of Nitromethane
22 Sep 2011 | | Contributor(s):: Jean-Bernard Maillet
We present recent developments on the dissipative particle model that allow simulating the physico-chemical behavior of a molecular material at the mesoscale level. Several ingredients have been added to the previous model, in particular concerning the intermolecular force field and the...
Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure
12 Sep 2011 | | Contributor(s):: Adri van Duin
This lecture will describe how the traditional, non-reactive FF-concept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it will address how these reactive force fields can be trained against QM-data, thus greatly enhancing...
2011 NCN@Purdue Summer School: Electronics from the Bottom Up
20 Jul 2011 |
click on image for larger versionAlumni Discussion Group: LinkedIn
Additional Tutorials on Selected Topics in Nanotechnology
29 Mar 2011 | | Contributor(s):: Gerhard Klimeck, Umesh V. Waghmare, Timothy S Fisher, N. S. Vidhyadhiraja
Select tutorials in nanotechnology, a part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up.
OPV: First Principles Studies of the Electronic Structure of Organic Solids and Interfaces
31 Jan 2011 | | Contributor(s):: Sahar Sharifzadeh
This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both DOE-funded Research Centers at Lawrence Berkeley National Laboratory.
Tutorial 3: Materials Simulation by First-Principles Density Functional Theory
14 Sep 2010 | | Contributor(s):: Umesh V. Waghmare
This 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.
Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II
Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I
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...
Ripples and Warping of Graphene: A Theoretical Study
08 Jun 2010 | | Contributor(s):: Umesh V. Waghmare
We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked with a low energy branch of phonons that exhibits quadratic dispersion at long wave-lengths. Many...
nanoHUB-U: From Atoms to Materials: Predictive Theory and Simulations
23 Jul 2013
A five-week course on the basic physics that govern materials at atomic scales.