A K Peters/CRC Press

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This book is organized into nine chapters, starting with Chapter 1, which gives a general overview of computational science. Chapter 2 introduces MD methods based on classical mechanics: Its implementation into actual calculations follows in Chapter 3 with run examples of XMD and LAMMPS, respectively. Chapter 4 introduces first-principles methods based on quantum mechanics on a brief introductory level. Here, various illustrations and appropriate analogies will be presented to assist students to understand this tough subject. Chapter 5 is dedicated solely to the density functional theory (DFT) in detail, because this is the very first-principles method that can handle materials practically. Chapter 6 exclusively deals with solids and reveals how bulk materials can be represented with a handful of k-points. The chapter also provides how each orbital of electron leads to particular properties of solids such as total energy, band structure, and band gap. Finally, Chapters 7 through 9 implement the DFT into actual calculations with various codes such as Quantum Espresso, VASP, and MedeA-VASP, respectively. They cover from an atom to solids, and from simple GGA to GGA+U and hybrid methods. Chapter 9 specifically deals with advanced topics in DFT counting dispersion, +U, DFT with hybrid XC potentials, and ab initio MD by using a convenient GUI program, MedeA-VASP. Note that methods once considered as “too expensive” are now practical enough to treat materials, owing to the ever-increasing power of computers. Various postprocessing programs such as VESTA, VMD, and VTST will be exercised through the runs.