首页> 外国专利> MACROMOLECULAR ELECTRONIC STATE COMPUTING METHOD, MACROMOLECULAR ELECTRONIC STATE COMPUTING DEVICE, PROGRAM FOR CARRYING OUT MACROMOLECULAR ELECTRONIC STATE COMPUTATION IN COMPUTER, AND QUANTUM MOLECULAR DYNAMIC METHOD USING MACROMOLECULAR ELECTRONIC STATE COMPUTING METHOD

MACROMOLECULAR ELECTRONIC STATE COMPUTING METHOD, MACROMOLECULAR ELECTRONIC STATE COMPUTING DEVICE, PROGRAM FOR CARRYING OUT MACROMOLECULAR ELECTRONIC STATE COMPUTATION IN COMPUTER, AND QUANTUM MOLECULAR DYNAMIC METHOD USING MACROMOLECULAR ELECTRONIC STATE COMPUTING METHOD

机译：大分子电子状态计算方法，大分子电子状态计算设备，用于在计算机中进行大分子电子状态计算的程序以及使用大分子电子状态计算方法的量子分子动力学方法

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摘要

PPROBLEM TO BE SOLVED: To provide a macromolecular electronic state computing method for computing a macromolecular electronic state in a short computing time while maintaining accuracy in computation. PSOLUTION: This macromolecular electronic state computing method comprises computing the macromolecular electronic state without using an empirical parameter, dividing a macromolecular system into fragments with the predetermined number of atoms or less and constructing localized molecular orbits, computing the molecular orbits for every fragment, computing the overlap integral of the molecular orbits and atomic orbits, computing orbital interaction energy between the molecular orbits, computing interaction energy between atomic orbits and a matrix using the overlap integral and orbital interaction energy, computing a characteristic vector by solving a characteristic equation using the interaction energy between the atomic orbits, the matrix and the atomic orbits, computing the localized molecular orbits using the characteristic vector and atomic orbits, and computing the macromolecular electronic state using the localized molecular orbits. PCOPYRIGHT: (C)2008,JPO&INPIT

机译：

要解决的问题：提供一种大分子电子状态计算方法，用于在较短的计算时间内计算大分子电子状态，同时保持计算的准确性。

解决方案：这种大分子电子状态计算方法包括不使用经验参数即可计算大分子电子状态，将大分子系统划分为具有预定原子数或更少的碎片，并构建局部分子轨道，计算每个碎片的分子轨道，计算分子轨道与原子轨道的重叠积分，计算分子轨道之间的轨道相互作用能，使用重叠积分和轨道相互作用能计算原子轨道与矩阵之间的相互作用能，通过使用特征方程求解特征向量来计算特征向量原子轨道，基体和原子轨道之间的相互作用能，利用特征向量和原子轨道计算局部分子轨道，并利用局部分子轨道计算大分子电子态。

版权：（C）2008，日本特许厅＆INPIT 展开▼

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公开/公告号JP2008009706A

专利类型
公开/公告日2008-01-17

原文格式PDF
申请/专利权人 MITSUBISHI ELECTRIC CORP;
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申请/专利号JP20060179416
发明设计人 NOBUTOKI EIJI;TOKIZAKI SHINYA;
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申请日2006-06-29
分类号G06F19;
国家 JP
入库时间 2022-08-21 20:23:27

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