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Projector augmented-wave method
Volume: 50, Issue: 24, Pages: 17953 - 17979
Published: Dec 15, 1994
Abstract
An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way. The method allows high-quality first-principles molecular-dynamics calculations to be performed using the original fictitious Lagrangian approach of Car and Parrinello. Like the LAPW method it can be used to treat first-row and transition-metal elements with affordable...
Figures & Tables
Figure 1: Top: projector functions of the Cl atom for two s-type partial waves, ...
Figure 2: Bonding p-σ orbital of the Cl2 molecule and its decomposition of the w...
Paper Details
Title
Projector augmented-wave method
Published Date
Dec 15, 1994
Volume
50
Issue
24
Pages
17953 - 17979
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