A Fortran 90 Hartree–Fock program for one-dimensional periodic π-conjugated systems using Pariser–Parr–Pople model

Abstract Pariser–Parr–Pople (P-P-P) model Hamiltonian is employed frequently to study the electronic structure and optical properties of π-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, π-electron systems. The code is capable of computing the band structure, as also the linear optical absorption spectrum, by using the tight-binding and the HF metho... Title of program: ppp_bulk.x Catalogue Id: AEKW_v1_0 Nature of problem The electronic structure of one-dimensional periodic π-conjugated systems is an intense area of research at present because of the tremendous interest in the physics of conjugated polymers and graphene nanoribbons. The computer program described in this paper provides an efficient way of solving the Hartree-Fock equations for such systems within the P-P-P model. In addition to the Bloch orbitals, band structure, and the density of states, the program can also compute quantities such as the linea ... Versions of this program held in the CPC repository in Mendeley Data AEKW_v1_0; ppp_bulk.x; 10.1016/j.cpc.2011.11.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)摘要 帕里瑟-帕尔-波普尔（Pariser–Parr–Pople，简称P-P-P）模型哈密顿量被广泛应用于研究π共轭体系的电子结构与光学性质。本文介绍一款基于P-P-P模型哈密顿量的Fortran 90计算机程序，可针对无限长一维周期性π电子体系求解哈特利-福克（Hartree–Fock，简称HF）方程。该程序可通过紧束缚方法与HF方法计算能带结构以及线性光吸收光谱…… 程序名称：ppp_bulk.x 目录编号：AEKW_v1_0 问题性质 当前，由于共轭聚合物与石墨烯纳米带物理性质研究的巨大关注度，一维周期性π共轭体系的电子结构是热门研究领域。本文所述的计算机程序可在P-P-P模型框架下，高效求解此类体系的HF方程。除布洛赫（Bloch）轨道、能带结构与态密度外，该程序还可计算线性…… Mendeley数据集中CPC库存储的该程序版本：AEKW_v1_0; ppp_bulk.x; 10.1016/j.cpc.2011.11.006 本程序源自贝尔法斯特女王大学所维护的CPC程序库（1969-2018）