Embedding_QM_TB

Brought to you by: jdjvc10

Last Update: 2026-01-06

Browse Code

Get an email when there's a new version of Embedding_QM_TB

DFT based code for the embedding of a local TB code with deMon2K. This code reads deMon2k and calculates the self energy for orbital energies correction.

To this end you need to modify the master version on deMon2k with the code given in the folder deMon2k_modifications

Project Activity

See All Activity >

Follow Embedding_QM_TB

Embedding_QM_TB Web Site

Other Useful Business Software

$300 Free Credits to Build on Google Cloud

New customers can spin up VMs, build with AI, and query data at no cost.

Put your $300 in credit toward real workloads, then keep building with free monthly usage for 20+ products. No commitment and no charge until you upgrade.

Start Free

Rate This Project

User Reviews

Be the first to post a review of Embedding_QM_TB!

Additional Project Details

Registered

2026-01-05

Report inappropriate content

$300 Free Credits to Build on Google Cloud

New customers can spin up VMs, build with AI, and query data at no cost.

Put your $300 in credit toward real workloads, then keep building with free monthly usage for 20+ products. No commitment and no charge until you upgrade.

Start Free

Recommended Projects

sc-fermi
The program calculates the self-consistent Fermi level and defect concentrations given a set of formation energies (at VBM). It is currently designed to work with VASP input i.e. the POSCAR for which the DOS has been calculated is required. The DOS should be present in a file called 'totdos.dat' which is 2 (or 3 for spin polarised) columned, with energy and DOS in the columns. The energy scale must be given with the VBM (or Fermi level for a metal) set to zero (in eV). The DOS is assumed to be in #states/cell. frozen-sc-fermi can be used to fix a particular defect concentration to a value of interest. Please see the input files in the example directory, they should be self-explanatory. Any questions please email me (j.buckeridge@ucl.ac.uk). John
ProtPOS
Prediction of PROTtein Preferred Orientation on a Surface
cbsmodel
This program calculates excitation energies E0 and E2 transition strengths within the "Confined Beta Soft" nuclear structure model as described in [N. Pietralla and O. M. Gorbachenko, Phys. Rev. C 70, 011304(R) (2004)]. Parameter fits are possible.
BADgui2
A C++ implementation of Dynamic Field Theory (DFT), Amari kind of space-time continuous fields representing activation of populations in neural cortex. Source code for the GUI is available through SVN.
AAfrag
AAfrag: Interpolation routines for secondary production