A calculation that relies on basic and established laws of nature without additional assumptions or special models. Also see 1st principles.
IWCN 2021: Electronic States in 4H-SiC MOS Inversion Layers Considering Crystal Structure Using Empirical Pseudopotential Method
15 Jul 2021 | | Contributor(s):: Sachika Nagamizo, Hajime Tanaka, Nobuya Mori
In this study, to analyze the electronic states in 4H-SiC MOS inversion layers taking account of this feature, we described the crystal structure of 4H-SiC including the internal channel space using the empirical pseudopotential method, and we calculated the electronic states in the triangular...
IWCN 2021: Ab initio Quantum Transport Simulation of Lateral Heterostructures Based on 2D Materials: Assessment of the Coupling Hamiltonians
14 Jul 2021 | | Contributor(s):: Adel Mfoukh, Marco Pala
Lateral heterostructures based on lattice-matched 2D materials are a promising option to design efficient electron devices such as MOSFETs , tunnel-FETs  and energy-filtering FETs . In order to rigorously describe the transport through such heterostructures, an ab-initio approach based...
MIT Atomic-Scale Modeling Toolkit
15 Jan 2008 | | Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley, Enrique Guerrero
Tools for Atomic-Scale Modeling
Austine Francisco Fernando
29 Nov 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)...