dftb-plus.info

DFTB+

Is a fast and efficient. Versatile quantum mechanical simulation package. It is based on the Density Functional Tight Binding. DFTB) method, containing almost all of the useful extensions. Which had been developed for the DFTB framework so far. Using DFTB you can carry out quantum mechanical simulations. Like with ab-initio density functional theory based packages, but in an approximate way gaining typically around two order of magnitude in speed. [see About DFTB. Tutorial on NEGF, DFTB Live.

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DFTB+ | dftb-plus.info Reviews

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Is a fast and efficient. Versatile quantum mechanical simulation package. It is based on the Density Functional Tight Binding. DFTB) method, containing almost all of the useful extensions. Which had been developed for the DFTB framework so far. Using DFTB you can carry out quantum mechanical simulations. Like with ab-initio density functional theory based packages, but in an approximate way gaining typically around two order of magnitude in speed. [see About DFTB. Tutorial on NEGF, DFTB Live.

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1 about dftb

2 documentation

3 download

4 tools

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6 username

7 welcome to dftb

8 dftb

9 for further details

10 you can download

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DFTB+ | dftb-plus.info Reviews

https://dftb-plus.info

Is a fast and efficient. Versatile quantum mechanical simulation package. It is based on the Density Functional Tight Binding. DFTB) method, containing almost all of the useful extensions. Which had been developed for the DFTB framework so far. Using DFTB you can carry out quantum mechanical simulations. Like with ab-initio density functional theory based packages, but in an approximate way gaining typically around two order of magnitude in speed. [see About DFTB. Tutorial on NEGF, DFTB Live.

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dftb-plus.info

1

Tools

http://www.dftb-plus.info/tools

Here you find some tools, which could help you in your work with DFTB . Please note, that the tools provided here are not part of the official DFTB package. Scripts to ease the life of DFTB users. (Conversion tools, plotting utilities.). Plotting molecular orbitals, charge distributions, charge differences, etc. using the output from DFTB . Additionally it contains a tool to manipulate (add, subtract, etc.) cube files. User friendly program to create clusters, wires and slabs from crystalline structures.

2

Documentation

http://www.dftb-plus.info/documentation

Consult these for the detailed description of all possible features, keywords and options. Example input file for modes (hsd). DFTB NEGF manual (pdf). DFTB MPI-NEGF manual (pdf). Have a look at the recipes, if you look for an overview about a specific topic or for some useful tricks. DFTB NEGF recipes (html). Self contained hands-on tutorial covering various topics in computational materials science using DFTB . Probably the best way to get started using DFTB . DFTB classroom live ISO image.

3

Download

http://www.dftb-plus.info/download

Version(s) of DFTB available for download after registration. Free of charge for non-commercial use):. Feature prerelease with non-equilibrium Greens functions for electron transport calculations). Development snapshot of the MPI-parallelised version, for experienced users only! Development snapshot of the MPI-parallelised version with non-equilibrium Greens functions for electron transport calculation). Version(s) of DFTB available without registration. DFTB Classroom live ISO image.

4

About DFTB+

http://www.dftb-plus.info/about-dftb

DFTB is an implementation of the Density Functional based Tight Binding (DFTB) method, containing many extensions to the original method. The development is supported by various groups, resulting in a code which is probably the most versatile DFTB-implementation, with some unique features not available in other implementations so far. DFTB offers an approximate. Detailed list of features.

5

Features

http://www.dftb-plus.info/about-dftb/features

The current stable release. Is DFTB 1.2. Which has among others, the following capabilities:. Non-scc and scc calculations for clusters and periodic systems (with arbitrary K-point sampling). Spin polarized calculations with colinear and non-colinear spin. Geometry optimization with constraints. Molecular dynamics (NVE, NPH, NVT and NPT ensambles). Dispersion correction (van der Waals interaction). 3rd order correction and other DFTB3-features. Ability to treat f-electrons. LDA U (DFTB U) extension.

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ssd.phys.strath.ac.uk

Dr. Ben Hourahine - Semiconductor Spectroscopy and Devices

http://ssd.phys.strath.ac.uk/index.php/Dr._Ben_Hourahine

September 3, 2016, Saturday, 246. From Semiconductor Spectroscopy and Devices. Ben completed his BSc. (Comb. Exons) in Chemistry and Physics in 1996 at the University of Exeter. Followed by a PhD in theoretical physics at Exeter in the group of Prof. R. Jones. The topic of his thesis was Hydrogen Related Defects in Silicon. And this has been one of his on-going research interests subsequently. Hydrogen. He is a co-author and developer of the DFTB. Benjamin.hourahine-at-strath.ac.uk. GNaresh-Kumar, B....

en.wikipedia.org

List of quantum chemistry and solid-state physics software - Wikipedia, the free encyclopedia

https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid_state_physics_software

List of quantum chemistry and solid-state physics software. From Wikipedia, the free encyclopedia. Redirected from List of quantum chemistry and solid state physics software. Quantum chemistry computer programs. Are used in computational chemistry. To implement the methods of quantum chemistry. Most include the Hartree Fock. HF) and some post-Hartree Fock. Methods. They may also include density functional theory. DFT), molecular mechanics. Or semi-empirical quantum chemistry methods. Spline / Grid / STO.

hpc.unt.edu

Software | UIT High-Performance Computing

http://hpc.unt.edu/software

Skip to main content. The following are codes that have been built and are maintained by the HPC Team. There is an RSS Feed available at https:/ hpc.unt.edu/softwareupdate. That will update anytime software is either added or updated on Talon2. If you would like to request a software program that is not listed below, please fill out our Software Request Form at https:/ hpc.unt.edu/software-requests. Filter by Research Area. Amber14 cuda-parallel, parallel, series. Tue, 2017-02-28 11:08. The Basic Local A...

quantumchemistry.wordpress.com

How (and why) to install Cygwin on your PC? | Backyard Quantum Chemistry

https://quantumchemistry.wordpress.com/2010/08/16/how-and-why-to-install-cygwin

Just another WordPress.com site. An interesting Quantum Chemistry Blog. A very useful how-to for quantum chemistry →. How (and why) to install Cygwin on your PC? August 16, 2010. I am who I am. You can have (free) c,c ,fortran etc. compilers. There are several legacy codes in computational chemistry which was written in FORTRAN, and never were translated to other language. Even new codes, like DFTB. How to install Cygwin? First you should download a fresh “setup.exe” from the Cygwin site. You can install...

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dftb-plus.info

DFTB+

Is a fast and efficient. Versatile quantum mechanical simulation package. It is based on the Density Functional Tight Binding. DFTB) method, containing almost all of the useful extensions. Which had been developed for the DFTB framework so far. Using DFTB you can carry out quantum mechanical simulations. Like with ab-initio density functional theory based packages, but in an approximate way gaining typically around two order of magnitude in speed. [see About DFTB. Tutorial on NEGF, DFTB Live.

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