Tags: ab initio

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Description

A calculation that relies on basic and established laws of nature without additional assumptions or special models. Also see 1st principles.

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  1. 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.

  2. 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)...

  3. CHEM 870 Lecture 11: Summary of Ab-initio Computational Chemistry

    04 Sep 2022 | | Contributor(s):: Nicole Adelstein

  4. CHEM 870 Tutorial 01b: Getting to know nanoHUB and Ab-initio Calculations - Tasks 4 & 5

    14 Feb 2022 | | Contributor(s):: Nicole Adelstein

  5. Ali lashani zand

    https://nanohub.org/members/352618

  6. 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.

  7. 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,...

  8. 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...

  9. CHEM 870 Tutorial 4: Basis Sets, Geometry Optimization, and Configuration Interaction

    20 Dec 2021 | | Contributor(s):: Nicole Adelstein

    The main goal of these activities is to see the effect of the choice of basis set has on molecular geometry and bond strength (the dissociation energy). Including configuration interaction (or coupled-clusters) also improves a basis set, so is also explored in these activities.

  10. CHEM 870 Tutorial 5: Normal Modes and IR Spectroscopy

    20 Dec 2021 | | Contributor(s):: Nicole Adelstein

    The main goal of these activities is to calculate the infrared absorbance spectra of N2, O2, and CO2. CO2 is a green house gas, while the diatomics make up the majority of gases in our atmosphere. Much of this tutorial is taken from material and spectra (“Figure 2”) by Tom Shattuck at...

  11. 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)...

  12. 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...

  13. 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...

  14. 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

  15. Austine Francisco Fernando

    https://nanohub.org/members/293181

  16. DFT-LDA Helium

    29 Nov 2018 | | Contributor(s):: Dongsheng Wen, Alejandro Strachan

    Calculate ground state energy of Helium atom with DFT.

  17. Ruqian Wu

    https://nanohub.org/members/212824

  18. Samuel Gallego Parra

    https://nanohub.org/members/197165

  19. Dongsheng Wen

    https://nanohub.org/members/184482

  20. Kenji Tsuruta

    https://nanohub.org/members/155461