Metadata-Version: 2.1
Name: PDielec
Version: 6.4.5
Summary: PDielec package for the calculation of THz and infrared spectra
Home-page: https://github.com/JohnKendrick/PDielec
Author: John Kendrick and Andrew Burnett
Author-email: john@kendrick.co.uk
License: MIT
Description: The PDielec Package
        ===================
        Authors: John Kendrick and Andrew Burnett
        
        The Python package, PDielec calculates the infrared absorption
        characteristics of a crystalline material supported in a non absorbing
        medium by post processesing the output of solid state quantum mechanical
        and molecular mechanical calculations of the phonons or dielectric
        response of the crystalline material. The package calculates the
        internal electric field arising from different particle morphologies and
        calculates the resulting shift in absorption frequency and intensity
        arising from the coupling between a phonon and the internal field. The
        theory of the approach has been published. Any use of the package should
        cite; PDielec: The calculation of infrared and terahertz absorption for
        powdered crystals John Kendrick and Andrew D. Burnett Journal of
        Computational Chemistry 2016, vol 27, 1491-1504 DOI: 10.1002/jcc.24344
        
        Introduction
        ============
        
        The molecular and solid state quantum mechanical calculations of
        response properties such as the frequencies and intensities of infrared
        (IR) and terahertz (THz) radiation absorption has become generally
        available in many molecular and solid state computer programs. A common
        approach is to assume the harmonic approximation and calculate the mass
        weighted force constant matrix (for molecules) or the dynamical matrix
        at the gamma point (for periodic solids). Diagonalisation of the matrix
        gives the frequencies for absorption and the normal modes (molecules) or
        phonon displacements (periodic solids). The calculation of the
        absorption intensity for each mode requires the calculation of the
        change in dipole moment caused by the displacement of the atoms for that
        mode. For solids where there is a large separation of charge, there can
        be a large coupling between a phonon mode and the internal field within
        a particle resulting from its morphology. The PDielec program is written
        in Python and post processes the output of solid state quantum
        mechanical (QM) and molecular mechanics (MM) based codes such as VASP,
        CASTEP, CRYSTAL14, Abinit, QuantumEspresso, Phonopy and GULP to predict
        the infrared absorption of crystalline insulator materials whose crystal
        size is small compared with the wavelength of the absorbing radiation.
        The package is suited for the calculation of the complex, frequency
        dependent permittivity and its associated absorption of infrared
        radiation for a finely ground crystalline material dispersed in a low
        loss dielectric medium such KBr or PTFE. A particular feature of the
        program is its ability to take into account the constant permittivity of
        the supporting medium and the particle shape through an effective medium
        theory. Calculation of ATR spectra has been included in v5.0. More
        details as to the theory are available here;
        <https://johnkendrick.github.io/PDielec/>
        
        Installation
        ============
        
        Full documentation of the program and its installation is available
        here; <https://johnkendrick.github.io/PDielec/>
        
Keywords: Infrared, Infrared Spectroscopy,THz Spectroscopy,Terahertz Spectroscopy,Bruggeman,Maxwell-Garnett,Effective Medium
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=2.7
Description-Content-Type: text/markdown
