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

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), \textit{oligo}-acenes, and graphene nanodisks.

30 pages, 6 figures (included), accepted for publication in Computer Physics Communications

References in corpus (3)

• The electronic properties of graphene
• Large-scale correlated study of excited state absorptions in naphthalene and anthracene
• Correlated-electron description of the photophysics of thin films of $\pi$-conjugated polymers

Cited by in corpus (15)

• Theory of Linear Optical Absorption in Diamond Shaped Graphene Quantum Dots
• Theory of Electro-Optical Properties of Graphene Nanoribbons
• Pariser-Parr-Pople Model based Investigation of Ground and Low-Lying Excited States of Long Acenes
• Theory of Triplet Optical Absorption in Oligoacenes: From Naphthalene to Heptacene
• Optical signatures of electric field driven magnetic phase transitions in graphene quantum dots
• Band Structure and Optical Absorption in Multilayer Armchair Graphene Nanoribbons: A Pariser-Parr-Pople Model Study
• Pariser-Parr-Pople Model based Configuration-Interaction Study of Linear Optical Absorption in Lower-Symmetry Polycyclic Aromatic Hydrocarbon Molecules
• Graphene quantum dots with Stone-Wales defect as a topologically tunable platform for visible-light harvesting
• Electron correlation effects and two-photon absorption in diamond shaped graphene quantum dots
• Graphene Quantum Dot with Divacancy and Topological Defects: A Novel Material for Promoting Prompt and Delayed Fluorescence of Tunable Wavelengths
• Tunable Optoelectronic Properties of Triply-Bonded Carbon Molecules with Linear and Graphyne Substructures
• DFT and Model Hamiltonian Study of Optoelectronic Properties of Some Low-Symmetry Graphene Quantum Dots
• A Fortran 90 Hartree-Fock program for one-dimensional periodic $\pi$-conjugated systems using Pariser-Parr-Pople model
• Excited States and Optical Properties of Hydrogen-Passivated Rectangular Graphenes: A Computational Study
• Computational study of geometry, electronic structure and low-lying excited states of linear T-graphene quantum dots