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漫天飘雪

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[交流] Anharmonic Phonons

anharmonic phonons

phq: temperature dependent phonon quasiparticle dispersions of complex crystals from first principles. (https://github.com/mineralscloud/phq)

sscha: the stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects. (https://sscha.eu/)

csld: a comprehensive package to study lattice dynamics from first-principles. the interatomic force constants were fitted using the compressive sensing algorithm. (https://github.com/llnl/csld)

aflow-aapl: automation of phonon calculations and thermal conductivity. (https://www.nature.com/articles/s41524-017-0046-7)

alamode: high-order force constants and self-consistent phonons. (https://alamode.readthedocs.io/)

almabte: boltzmann transport for device level simulations. (https://almabte.bitbucket.io/)

dynaphopy: anharmonic phonons from molecular dynamics simulations. (https://abelcarreras.github.io/dynaphopy/index.html)

d3q: 3-phonon processes and stochastic self-consistent phonons using random displacements. (https://anharmonic.github.io/)

phono3py: 3-phonon processesand thermal conductivity from finite-displacements. (https://phonopy.github.io/phono3py/)

scalid: self-consistent phonon approach, but no longer developed and fails for optic modes. (https://www.uquantchem.com/scaild.html)

shengbte: 3-phonon processes and thermal conductivity from finite-displacements. (https://www.shengbte.org/)

tdep: effective hamiltonian approach for anharmonic systems from molecular dynamics simulations. (https://ollehellman.github.io/)

openbte: an open source, parallel solver based on the phonon mean-free-path dependent boltzmann transport equation and heat diffusion equation, and it is interfaced to the most popular first-principles thermal conductivity solvers. (https://openbte.readthedocs.io/)

hiphive: hiphive is a tool for efficiently extracting high-order force constants from atomistic simulations, most commonly density functional theory calculations. it has been implemented in the form of a python library, which allows it to be readily integrated with many first-principles codes and analysis tools accessible in python. (https://hiphive.materialsmodeling.org/)

phonts: phonts is a lattice dynamics code that calculates thermal conductivity via the solution of the boltzmann transport equation (bte) for phonons.

kaldo：kaldo is a modern python-based software that implements both the boltzmann transport equation (bte) and the quasi-harmonic green kubo (qhgk) method, which runs on gpus and cpus using tensorflow. more details can be found on the kaldo website （https://github.com/nanotheorygroup/kaldo）

fourphonon：an extension module to shengbte for computing four-phonon scattering rates and thermal conductivity. (https://github.com/fourphonon）

[ Last edited by 漫天飘雪 on 2021-5-6 at 10:37 ]

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6楼: Originally posted by 漫天飘雪 at 2021-03-23 09:28:35
能出来fortran版本，估计会好很多。另外，他们后续关于热输运、superconduct的code都没有给...

sscha用的是python和fortran混合编译。但是在处理Hessian的时候会非常麻烦，216个原子的立方体系计算Hessian需要大概1 T的内存。
热输运我正在摸索，他们的code可以给出phono3py的FORCE_CONSTANTS和FC3格式文件，但是目前转换得到的FORCE_CONSTANTS文件phonopy没有办法计算得到相同的声子谱。
我猜超导的code应该是直接结合sscha动力学矩阵文件和epw。