A calculation that relies on basic and established laws of nature without additional assumptions or special models. Also see 1st principles.
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...
Austine Francisco Fernando
06 Dec 2018 | | Contributor(s):: Dongsheng Wen, Alejandro Strachan
Calculate ground state energy of Helium atom with DFT.
Samuel Gallego Parra
Molecular Exploration Tool
01 Aug 2014 | | Contributor(s):: Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman
The tool can display the molecule structures and run Lammps simulations.
ab initio simulations with ORCA
28 Jul 2015 | | Contributor(s):: nicolas onofrio, Alejandro Strachan
ab initio and density functional theory calculations dedicated to molecular systems
ab initio Model for Mobility and Seebeck coefficient using Boltzmann Transport (aMoBT) equation
15 May 2015 | | Contributor(s):: Alireza Faghaninia, Joel Ager (editor), Cynthia S Lo (editor)
ab initio electronic transport model to calculate low-field electrical mobility and Seebeck coefficient of semiconductors in Boltzmann transport framework.
Lecture 4: The ab-initio Wigner Monte Carlo Method
15 Nov 2014 | | Contributor(s):: Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the ab-initio Wigner Monte Carlo method for the simulation of strongly correlated systems.
IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management
10 Feb 2014 | | Contributor(s):: Kurt Lejaeghere
It is often computationally expensive to predict finite-temperature properties of a crystal from density-functional theory (DFT). The temperature-dependent thermal expansion coefficient α, for example, is calculated from the phonon spectrum, and the melting temperature Tm can only be obtained...
Resources for Materials Science and Engineering
Ab initio electronic structure simulation tools
:ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...
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)...
Tutorial 1: Atomistic Material Science - ab initio simulations of materials
25 Aug 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.
Learning Module: Bonding and Band Structure in Silicon
The main goal of this learning module is to help students learn about the correlation between atomic structure and electronic properties, and help them develop a more intuitive understanding of the...