This book presents the first-principles calculations that can be used to determine the
essential chemical and physical characteristics of cathode, electrolyte and anode materials …

Diverse Quasiparticle Properties of Emerging Materials: First-Principles Simulations
thoroughly explores the rich and unique quasiparticle properties of emergent materials …

The significant open issues have been proposed in terms of theoretical, phenomenological,
and experimental analysis. Many low dimensional emerging materials, including 0D, 1D …

In this chapter, certain perspective issues will be proposed in theoretical, phenomenological,
and experimental investigations. Many intermediate crystal structures and electronic/ionic …

Emergent materials, which have been/will be successfully synthesized in experimental
laboratories, deserve systematic investigations from viewpoints of both theories and …

This book is mainly focused on the theoretical development of the quasiparticle framework
through the delicate calculations and analyses of the VASP results. Certain emergent …

This book serves as a comprehensive treatment of the advanced microscopic properties of
lithium-and sodium-based batteries. It focuses on the development of the quasiparticle …

The theoretical predictions, which are conducted by the numerical simulations and the
phenomenological models, are available in understanding the essential properties of green …

Lithium-sulfur (Li2S) exhibits an unusual lattice symmetry (cubic crystal). The theoretical
framework based on the first-principles calculations is utilized to investigate the essential …

The developments of theoretical predictions and experimental measurements can lead to
full progress of basic science research. The VASP simulations are mainly focused on the …