present - Theory Department of the FHI

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Key choice: Numeric atom-centered basis functions •ui(r): Flexible choice - “Anything you like.” - free-atom like: - Hydrogen-like: - free ions, harm. osc. (Gaussians), ... Many popular implementations: DMol 3 (Delley), FPLO (Eschrig et al.), PLATO (Horsfield et al.), PAOs (Siesta, Conquest, OpenMX 2 , Fireball, ...) u(r) cutoff pot’l radius
Key choice: Numeric atom-centered basis functions •ui(r): Flexible choice - “Anything you like.” → Localized; ”naturally” all-electron Many popular implementations: DMol 3 (Delley), FPLO (Eschrig et al.), PLATO (Horsfield et al.), PAOs (Siesta, Conquest, OpenMX 2 , Fireball, ...) → The choice of efficient and of enough radial functions is obviously important → We have a basis set library for all elements (1-102), from fast qualitative to meV-converged (total energy, LDA/GGA) calculations - efficient and accurate approach V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter and M. Scheffler, “Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals”, Computer Physics Communications 180, 2175-2196 (2009)
Page 1 and 2: Volker Blum State of FHI-aims Densi
Page 3 and 4: Objective: Electronic structure the
Page 5 and 6: 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 21: 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 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 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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