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pyftpt

This is the code for finite-temperature perturbation theory

https://github.com/puppyq08/pyftpt

Science Score: 57.0%

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Repository

This is the code for finite-temperature perturbation theory

Basic Info
  • Host: GitHub
  • Owner: PuppyQ08
  • License: mit
  • Language: Python
  • Default Branch: main
  • Size: 132 KB
Statistics
  • Stars: 0
  • Watchers: 1
  • Forks: 0
  • Open Issues: 0
  • Releases: 0
Created almost 5 years ago · Last pushed over 3 years ago
Metadata Files
Readme License Citation

README.md

FTPT

This is the code for vibrational finite-temperature perturbation theory.
The related paper is still in preparation and the parallel versioin of finite-temperature perturbation theory for electrons is published: J. Chem. Phys. 155, 094106 (2021) DOI

Features

In ListofPTterm.py file, I designed the data structure to store algebraic expressions for second-order perturbation corrections to the grand potentials. Each class stores the expressions with same energy differences.

In FTPTeval.py file, I did the analytical derivation step by step : * Start with zero-temperature MP2 energy correction: / (EN - EM) * Evaluate each MP2 energy by Born-Huang rules for all the combinations between force constants and energy difference. (for electrons, Slater-Condon rules). * Store the terms with same energy difference into same ListofPTterm class. * In each class, merge the terms with reversed-sign energy difference. * Substitute quantum number Im^n with Bose-Einstein distribution function fm (for electrons, Fermi-Dirac distribution function). * Drop the redundant terms, namely, the terms that if we switch the force constants, they turn into same expressions. * Multiply each term with prefactors from vibrational Hamiltonian. * Generate the full analytical expressions and run numerical test in numericaltest.py

Incoming Feature

Generalize to: * zero-temperature perturbation correction * finite-temperature perturbaiton theory for electrons. * higher-order force field Adding second-quantization derivation for more concise expression.

Owner

  • Name: TerryXQ
  • Login: PuppyQ08
  • Kind: user

Focusing on parallel programming and high performance computing.

Citation (CITATION.cff) 

cff-version: 1.0
message: "If you use this code, please cite it as below."
authors:
  - family-names: Xiuyi 
    given-names: Qin 
    orcid: https://orcid.org/0000-0002-5028-5169
title: "PyFTPT"
version: 1.0 
date-released: 2021-12-20

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