Highly efficient and highly accurate program for evaluation of optical property using MRMW

2014 Fiscal Year Final Research Report

• Project/Area Number: 24550020
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Toyohashi University of Technology
• Principal Investigator: SEKINO Hideo 豊橋技術科学大学, 工学(系)研究科(研究院), 教授 (40335104)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: 多重解像度多重ウェーブレット / madness / 応答関数方程式 / スケーラビリティ / ジェネリックコード

Outline of Final Research Achievements

We developed a quantum chemical program system based upon Multiresolution Multi-wavelet basis set for evaluating dynamic polarizability in a wide frequency range.
The program“response”thus developed has same algorithmic format as“moldft”in madness, an open source computational science program which is efficient in next generation computational environments in the US and Japan. This program is capable to provide numeric results with arbitrary precision which is critical difference from traditional quantum chemical codes based upon Gaussian basis set. It is also designed to provide polarizability at near resonance region with sufficient precision and efficiency. We submitted the developed program as a part of madness program system, so that all the developer in the world can continue the development to adapt it with the future computational environments.

Free Research Field

理論化学・計算科学