Tags: 1st principles

Description

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

All Categories (1-20 of 21)

  1. IWCN 2021: Interfacial Trap Effects in InAs Gate-all-around Nanowire Tunnel Field- Effect Transistors: First-Principles-Based Approach

    15 Jul 2021 | | Contributor(s):: Hyeongu Lee, SeongHyeok Jeon, Cho Yucheol, Mincheol Shin

    In this work, we investigated the effects of the traps, Arsenic dangling bond (AsDB) and Arsenic anti-site (AsIn) traps, in InAs gate-all-around nanowire TFETs, using the trap Hamiltonian obtained from the first-principles calculations. The transport properties were treated by nonequilibrium...

  2. Transition to Atomic Wire Electrode Actuates Gold-thiol Spin Valve

    04 Aug 2020 | | Contributor(s):: Avinash Prakash

    In resemblance of the mechanically-controlled break junction, we considered the molecule 1,4-benzenedithiol (1,4-BDT) making ohmic contacts with gold in three distinct configurations of the gold electrodes. Simulations of non-equilibrium charge transport within density functional theory,...

  3. ME 697R Lecture 5.2: First Principles Method - Electronic Structure of Solids

    29 Oct 2019 | | Contributor(s):: Xiulin Ruan

  4. 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.

  5. 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...

  6. Joshua Obodo

    https://nanohub.org/members/79273

  7. [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...

  8. 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)...

  9. 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.

  10. Tutorial 1: Atomistic Material Science - ab initio simulations of materials

    03 Nov 2011 | | Contributor(s):: Alejandro Strachan

    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.

  11. Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials

    03 Nov 2011 | | Contributor(s):: Alejandro Strachan

    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.

  12. 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...

  13. 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...

  14. 2011 NCN@Purdue Summer School: Electronics from the Bottom Up

    20 Jul 2011 |

    click on image for larger versionAlumni Discussion Group: LinkedIn

  15. 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.

  16. 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.

  17. 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.

  18. Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II

    14 Sep 2010 | | Contributor(s):: Umesh V. Waghmare

  19. Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I

    14 Sep 2010 | | Contributor(s):: Umesh V. Waghmare

    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...

  20. 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...