2005-08-012024-05-18https://scholars.lib.ntu.edu.tw/handle/123456789/711194摘要：數世紀以來，實驗測量和理論模型是自然科學發展的兩大支柱。科學家藉建立自然現象的數學模型，以強化科學的理論基礎。但直到現代計算方法和電腦的發明，大部分所發展的理論模型才得已被充分運用和發揮。自二次世界大戰以來，計算方法和工具的進步改變全世界科學的進行方法。今天，數值計算已成為世界科學研究的第三支柱。絕大多數理論模型無解析解，或是太複雜無法獲得解析解。近三十年來，數值計算使許多理論模型得以被分析，其結果得以和實驗比較。當今，建立在第一原理 (量子力學)理論上的先進數值理論計算已經能預言複雜真實系統裡所發生的現象，亦即科學家可以通過「電腦實驗」研究一些人類目前無法做實驗的重要課題，如地球內部發生的物理和化學過程。當前，第一原理理論計算更成為世界上科學家探討尖端材料新穎性質及研發和設計新功能材料不可缺少的工具。歐美日國家甚至韓國都已有一些先進第一原理理論研究群。台灣雖說是個人電腦製造王國，但先進計算物理研究群尚不多見。<br> Abstract: From the Bronze Age to the semiconductor-driven Information Age, civilization has defined itself and advanced itself by mastering new materials. Advances in materials drive economic, social, and scientific progress and profoundly shape our everyday lives. Today, thanks to increasingly powerful computers as well as advanced numerical algorithms and quantum mechanical theories, the materials science community finds itself on the verge of another revolution. In this new era, extensive ab initio (empirical parameter-free) quantum mechanical calculation will complement and sometimes even replace traditional methods of trial-and-error experimentation. With calculation, scientists will guide advanced materials development and will comprehend how materials form, how they react under changing conditions, and how they can be optimized for better performance. Indeed, the 1998 Nobel Prize was awarded to Prof. W. Kohn for the development of density functional theory (DFT) upon which today’s ab initio calculations are based. Ab initio calculation has become an indispensable tool world-wide for investigation of novel properties of important materials such as nanostructures and for development and even design of new functional materials. There are many advanced ab initio theory research groups in US, Europe, Japan and even in South Korea. Though Taiwan is one of the major PC manufacturers in the world, there are merely about ten ab initio solid state theorists at the faculty level scattered in several universities.奈米材料第一原理理論計算碳微管金屬團簇非線性光學分子動力學模擬nano-materialsab initio calculationsnanoclusterscarbon nanotubesnon-linear optics