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Introduction to First-Principles Method

By Guang-Hong LU Beihang University Introduction to First-Principles Method Joint ICTP/CAS/IAEA School & Workshop on Plasma-Materials Interaction in Fusion Devices, July 18-22, 2016, Hefei theory Experiment Computer Modeling & Simulation Computer Modeling & Simulation Computer modeling & simulation has emerged as an indespensable Method for scientific research of materials in parallel to experiment and theory . Outline Introduction (first principles) Introduction (history of first principles) Basic principles calculation of total energy electron-electron interaction (DFT-LDA) Bloch s theorem periodic system electron-ion interaction (pseudopotential) Supercell technique Computational procedure Future 3 Multiscale Modeling & Simulation Conceptual framework First-Principles Method First-Principles Method The charm: only atomic number and crystal structure as input, which can determine precisely the structure and the properties of the real materials.

Density functional theory Total energy: a unique functional of electron density The minimum value of the total energy functional is the ground-state energy of the system, and the density that yields this minimum value is the exact single-particle ground-state density. (Hohenberg and Kohn, 1964) How to replace the many-electron problem by an

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