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- W2034141841 abstract "Pariser-Parr-Pople (P-P-P) model Hamiltonian is employed frequently to study the electronic structure and optical properties of $pi$-conjugated systems. In this paper we describe a Fortran 90 computer program which uses the P-P-P model Hamiltonian to solve the Hartree-Fock (HF) equation for infinitely long, one-dimensional, periodic, $pi$-electron systems. The code is capable of computing the band structure, as also the linear optical absorption spectrum, by using the tight-binding (TB) and the HF methods. Furthermore, using our program the user can solve the HF equation in the presence of a finite external electric field, thereby, allowing the simulation of gated systems. We apply our code to compute various properties of polymers such as $trans$-polyacetylene ($t$-PA), poly-emph{para}-phenylene (PPP), and armchair and zigzag graphene nanoribbons, in the infinite length limit." @default.
- W2034141841 created "2016-06-24" @default.
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- W2034141841 date "2012-03-01" @default.
- W2034141841 modified "2023-09-27" @default.
- W2034141841 title "A Fortran 90 Hartree–Fock program for one-dimensional periodic π-conjugated systems using Pariser–Parr–Pople model" @default.
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- W2034141841 doi "https://doi.org/10.1016/j.cpc.2011.11.006" @default.
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