Planewave Pseudopotential Methods
A perusal of the electronic structure literature during the late 1970’s and early 1980’s when density functional calculations and particularly ab initio total energy methods were first showing their muscle, reveals that the field was largely dominated by planewave based pseudopotential methods. There is an interesting parallel today. The advent of ab initio molecular dynamics using the Car-Parrinello (CP) method has resulted in a quantum leap in the capability of planewave based density functional methods, and application of these approaches has permitted the solution of numerous previously intractable problems. But even now, fully eight years after the publication of Car and Parrinello’s 1985 paper, no substantial application to non-planewave based methods has occurred. Why?
KeywordsLocal Potential Core State Hamiltonian Matrix Kinetic Energy Operator Norm Conservation
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