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, P-P-P）模型哈密顿量常被用于研究π共轭体系的电子结构与光学性质。本文介绍一款基于Fortran 90编程语言开发的计算机程序，该程序借助P-P-P模型哈密顿量，求解无限长一维周期性π电子体系的哈特里-福克（Hartree–Fock, HF）方程。该程序可通过紧束缚方法与HF方法计算能带结构及线性光吸收光谱，相关内容存在截断。 程序标题：ppp_bulk.x 目录编号：AEKW_v1_0 问题背景：一维周期性π共轭体系的电子结构是当前的热门研究领域，这缘于共轭聚合物与石墨烯纳米带的物理性质受到广泛关注。本文所述的计算机程序可在P-P-P模型框架下高效求解这类体系的HF方程。除布洛赫轨道（Bloch orbitals）、能带结构与态密度外，该程序还可计算线性相关物理量，原文后续内容存在截断。 Mendeley数据的CPC程序库中收录的该程序版本为：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馆藏的CPC程序库（1969-2018年）。