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Teaching Electronic Structure Methods in Chemistry Using Simulation Tools in nanoHUB
13 Oct 2022 | | Contributor(s):: Nicole Adelstein
Participants will get hands-on practice with lessons on Hartree-Fock and basis sets using the nanoHUB tool ORCA and the opportunity to ask questions about teaching with nanoHUB.
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CHEM 870 Tutorial 6b: Binding Energy, DFT, and CO2 Capture II
04 Sep 2022 | | Contributor(s):: Nicole Adelstein
The main goal of these activities is to calculate the binding energy of CO2 to linker molecules in metal organic frameworks (MOFs). CO2 is a greenhouse gas. One necessary component of combating climate change is removing CO2 from the atmosphere. We will use density functional theory (DFT)...
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CHEM 870 Lecture 11: Summary of Ab-initio Computational Chemistry
04 Sep 2022 | | Contributor(s):: Nicole Adelstein
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CHEM 870 Tutorial 01b: Getting to know nanoHUB and Ab-initio Calculations - Tasks 4 & 5
14 Feb 2022 | | Contributor(s):: Nicole Adelstein
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CHEM 870 Tutorial 01a: Getting to know nanoHUB and Ab-initio Calculations
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
The goal of these activities is for you to get comfortable with running electronic structure calculations. We will be using the ORCA GUI housed on nanoHUB to start. ORCA can be run from the command line too.
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CHEM 870 Tutorial 2: Exploring nanoHUB – Ionization Energies and Missing Correlation
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
The goal of these activities is to explore more capabilities of nanoHUB, including calculating the ionization energy. In addition, you will learn to estimate the missing correlation energy in ab-initio Hartree-Fock calculations. See background information in slides from Lecture 6: Open Shell,...
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CHEM 870 Tutorial 3: Gaussian, Charge Density and Spin Density
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
There are many goals of this tutorial: To learn to run Gaussian, one of the most ubiquitous computational chemistry software packages in the world. To create text input files and submit simulations from the command line (like an old-school computational researcher), rather than relying on...
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CHEM 870 Tutorial 6a: Binding Energy, DFT, and CO2 Capture I
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
The main goal of these activities is to calculate the binding energy of CO2 to linker molecules in metal organic frameworks (MOFs). CO2 is a greenhouse gas. One necessary component of combating climate change is removing CO2 from the atmosphere. We will use density functional theory (DFT)...
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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...
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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 [1], tunnel-FETs [2] and energy-filtering FETs [3]. In order to rigorously describe the transport through such heterostructures, an ab-initio approach based...
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Simulating Electronic Properties of Materials Using Ab Initio Modeling with SIESTA on nanoHUB.org
08 Oct 2020 | | Contributor(s):: Lan Li
The simulation tool featured in this presentation is MIT Atomic-Scale Modeling Toolkit.
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Lecture 4: The ab-initio Wigner Monte Carlo Method
18 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.
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IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management
02 Apr 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...
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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.
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OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells
31 Jan 2011 | | Contributor(s):: Oleg Prezhdo
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.
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OPV: Large Scale Ab Initio Simulation for Charge Transport in Disordered Organic Systems
31 Jan 2011 | | Contributor(s):: Lin-Wang Wang
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.
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Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II
14 Sep 2010 | | Contributor(s):: Umesh V. Waghmare
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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...
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MSE 597G Lecture 6: Interatomic potentials III
12 Nov 2008 | | Contributor(s):: Alejandro Strachan
Reactive force fields,Parameterization of interatomic potentials
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BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation
04 Jun 2008 | | Contributor(s):: Jayathi Murthy
This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the upcoming year.