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cationly's Projects

503hw8 icon 503hw8

Monte-Carlo and Mean-Field theory

anisotropy icon anisotropy

My thesis, wherein I studied the possibility of measuring anisotropic thermal conductivity in snow with needle probes.

burai icon burai

BURAI, a GUI system of Quantum ESPRESSO

cntabsorpt icon cntabsorpt

Calculation of carbon nanotubes optical properties.

cwannier icon cwannier

Wannier tight-binding Hamiltonian utilities

deepmd-kit icon deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dftfe icon dftfe

DFT-FE: Real-space DFT calculations using Finite Elements

dsmc icon dsmc

monte carlo of heat conduction from nanoparticle

dynaphopy icon dynaphopy

Phonon Analysis from Molecular Dynamics Data

electrontb icon electrontb

Construct electronTB and implement many-body interactions within mean-field approximation

fourphonon icon fourphonon

Our paper has been submitted for journal review and currently you can refer to our arXiv version: arXiv:2104.04895. We highly recommend you put your related questions in 'Discussions' section.

fourthorder icon fourthorder

In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). Please post your questions in the 'Discussion' section of FourPhonon repository.

fukanemeleslab icon fukanemeleslab

Microscopic tight-binding model of a topological insulator slab.

graphenepfc icon graphenepfc

A structural phase field crystal simulation to study multilayer graphene microstructure. It is based on the work by Seymour and Provatas 2016, and includes output analysis to produce publication-quality figures.

hefei-namd icon hefei-namd

ab-initio nonadiabatic molecular dynamics program

hilo icon hilo

HILO: Quasi Diffusion Accelerated Monte Carlo on Hybrid Architectures

hofc icon hofc

higher order force constants from quantum espresso

huckel-energy icon huckel-energy

Very simple program to calculate the relative energies of molecules according to the Tight Binding model

kdotp-symmetry icon kdotp-symmetry

A tool for calculating the general form of a k.p Hamiltonian with a given symmetry.

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