present - Theory Department of the FHI
present - Theory Department of the FHI
present - Theory Department of the FHI
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Objective: Electronic structure <strong>the</strong>ory today<br />
Enormous successes:<br />
(Bio)molecular matter<br />
• Structural complexity<br />
• statistical averages & dynamics<br />
• “weak” interactions critical<br />
Graphene / SiC<br />
Condensed phases<br />
(solids, surfaces, ...)<br />
• Structure!<br />
• Stability, free energies<br />
Ta3W3<br />
Ta4W9<br />
• electronic, mechanical, optical, ... properties<br />
Today: “Mostly density-functional <strong>the</strong>ory”, plenty <strong>of</strong> flavors<br />
Matter at extreme conditions<br />
• “electron gas + protons”; high-pressure compounds, transitions<br />
• (Born-Oppenheimer) molecular dynamics, classical nuclei<br />
• Quantum nuclei? (PIMD)
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