ABSTRACT
In 1995, in a paper entitled “Can ƒrst principles calculations aid in lithiumion battery design?” [1], the author queried whether the state-of-the-art electronic structure method in combination with statistical theory can be used to predict the properties, particularly the operating voltage of new materials as the electrode of a Li battery. Given the experience of the last 15 years, the answer is, of course, an unequivocal, “yes.” From a historic perspective, in 1995, the ƒrst-principles methods were just coming of age. Encouraged by the tremendous increase in computational capacity, both in speed and memory storage, in the last 20 years, there have been several signiƒcant breakthroughs in the implementation of efƒcient and highly accurate pseudopotential plane wave (PSPW) approaches as well as the development of
CONTENTS
6.1 Introduction ................................................................................................253 6.2 Lithium-Ion Battery ...................................................................................255 6.3 Theoretical Background ............................................................................256
