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DFT

Journal Club Theme of February 2009: Finite Element Methods in Quantum Mechanics

Submitted by N. Sukumar on
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Welcome to the February 2009 issue. In this issue, we will discuss the use of finite elements (FEs) in quantum mechanics, with specific focus on the quantum-mechanical problem that arises in crystalline solids. We will consider the electronic structure theory based on the Kohn-Sham equations of density functional theory (KS-DFT): in real-space, Schrödinger and Poisson equations are solved in a parallelepiped unit cell with Bloch-periodic and periodic boundary conditions, respectively.