A general purpose \texttt{Fortran 90} electronic structure program for conjugated systems using Pariser-Parr-Pople model

DOI10.1016/J.CPC.2009.12.015zbMATH Open1205.82023arXiv0912.4576OpenAlexW2092967344MaRDI QIDQ615147FDOQ615147

Authors: Priya Sony, Alok Kumar Shukla 

Publication date: 5 January 2011

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: Pariser-Parr-Pople (P-P-P) model Hamiltonian has been used extensively over the years to perform calculations of electronic structure and optical properties of $pi$-conjugated systems successfully. In spite of tremendous successes of emph{ab initio} theory of electronic structure of large systems, the P-P-P model continues to be a popular one because of a recent resurgence in interest in the physics of $pi$-conjugated polymers, fullerenes and other carbon based materials. In this paper, we describe a Fortran 90 computer program developed by us, which uses P-P-P model Hamiltonian to not only solve Hartree-Fock (HF) equation for closed- and open-shell systems, but also for performing correlation calculations at the level of single configuration interactions (SCI) for molecular systems. Moreover, the code is capable of computing linear optical absorption spectrum at various levels, such as, tight binding (TB) Hueckel model, HF, SCI, and also of calculating the band structure using the Hueckel model. The code also allows the user to solve the HF equation in the presence of finite external electric field, thus, permitting calculations of quantities such as static polarizabilities and electro-absorption spectra. We demonstrate the capabilities of our code by performing calculations of various properties on conjugated systems such as $trans$-polyacetylene ($t$-PA), poly-emph{para}-phenylene (PPP), poly-emph{para}-phenylene-vinylene (PPV), extit{oligo}-acenes, and graphene nanodisks.

Full work available at URL: https://arxiv.org/abs/0912.4576

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zbMATH Keywords

molecular orbitalsHartree-Fock methodself-consistent field approachPariser-Parr-Pople (P-P-P) model Hamiltonianppp.x software tool

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Quantum optics (81V80) PDEs in connection with quantum mechanics (35Q40) Statistical mechanics of polymers (82D60) Statistical mechanics of nanostructures and nanoparticles (82D80) Software, source code, etc. for problems pertaining to quantum theory (81-04)

Cited In (2)

• On the calculation of the optical and reactive properties of the polycyclic aromatic hydrocarbons (PAHs), by using the frozen spin molecular rbital (SMO) Hartree-Fock (HF) approach
• Fortran 90 implementation of the Hartree-Fock approach within the CNDO/2 and INDO models

Uses Software

• gnuplot

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