present - Theory Department of the FHI

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Objective: Electronic structure <strong>the</strong>ory today Enormous successes: (Bio)molecular matter • Structural complexity • statistical averages & dynamics • “weak” interactions critical Graphene / SiC Condensed phases (solids, surfaces, ...) • Structure! • Stability, free energies Ta3W3 Ta4W9 • electronic, mechanical, optical, ... properties
Objective: Electronic structure <strong>the</strong>ory today Enormous successes: (Bio)molecular matter • Structural complexity • statistical averages & dynamics • “weak” interactions critical Graphene / SiC Condensed phases (solids, surfaces, ...) • Structure! • Stability, free energies Ta3W3 Ta4W9 • electronic, mechanical, optical, ... properties Matter at extreme conditions • “electron gas + protons”; high-pressure compounds, transitions • (Born-Oppenheimer) molecular dynamics, classical nuclei • Quantum nuclei? (PIMD)
Page 1 and 2: Volker Blum State of FHI-aims Densi
Page 3: Objective: Electronic structure the
Page 7 and 8: Electronic structure theory for rea
Page 9 and 10: Electronic structure theory for rea
Page 11 and 12: People Fritz Haber Institute, Berli
Page 13 and 14: People Matthias Scheffler Karsten R
Page 15 and 16: People Matthias Scheffler Karsten R
Page 17 and 18: Reminder - what did we want from a
Page 19 and 20: Key choice: Numeric atom-centered b
Page 25 and 26: Basis set “language” in FHI-aim
Page 27 and 28: State of periodic hybrid functional
Page 33 and 34: Another “most wanted” feature:
Page 35 and 36: The analytical stress tensor is now
Page 37 and 38: ... and next? →Strain derivative
Page 39 and 40: “Beyond LDA / GGA / mGGA / hybrid
Page 41 and 42: Where MBPT makes a difference: Ce C
Page 47 and 48: But nuclei are not classical partic
Page 49 and 50: But nuclei are not classical partic
Page 51 and 52: Large-scale surface reconstruction:
Page 53 and 54: Large-scale surface reconstruction:
Page 55 and 56:
Epitaxial graphene on a semiconduct
Page 57 and 58:
Page 59 and 60:
Page 61 and 62:
... but how to understand the growt
Page 63 and 64:
... but how to understand the growt
Page 65 and 66:
Ab initio thermodynamics for Si-sid
Page 67 and 68:
Page 69 and 70:
Page 71 and 72:
Stability of surface phases: PBE+vd
Page 73 and 74:
So which (computational) challenges
Page 75 and 76:
Page 77 and 78:
Page 79:
Efficient, accurate all-electron
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present - Theory Department of the FHI

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