First principles simulations of energy materials

Energy crisis is one of the major problems that China is facing, and energy materials chemistry plays an important role in addressing this critical issue. There is little doubt that computer simulations offer a useful means to help advance energy materials chemistry, complementary to existing experimental tools. As yet, a variety of computational methods have been successfully used in many related areas of research such as carbon based energy chemistry, energy conversion and storage, solar energy, etc. Here, we briefly summarize some recent progress in computer simulations (in particular, first principles methods based) of energy materials, aiming at identifying the current limitations of computational methods and the areas that require further investigation. Finally, we give an outlook for future development of computational chemistry in application to energy materials chemistry, and suggest a few possible research directions, bearing in mind the ultimate goal of computational design of new energy materials with better efficiencies and lower costs.