present - Theory Department of the FHI

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Another “most wanted” feature: Analytical stress tensor Global spatial distortion: x (1+ε)x →Strain derivative (stress tensor): • Standard energy derivative for unit cell shape optimization, pressure • Finite-difference implementation, cell shape optimization exist but costly • Analytical implementation: (Somewhat) faster, but unfortunately a lot of terms Christian Carbogno Viktor Atalla Franz Knuth
Another “most wanted” feature: Analytical stress tensor Global spatial distortion: x (1+ε)x →Strain derivative (stress tensor): • Standard energy derivative for unit cell shape optimization, pressure • Finite-difference implementation, cell shape optimization exist but costly • Analytical implementation: (Somewhat) faster, but unfortunately a lot of terms Christian Carbogno Viktor Atalla Franz Knuth
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 25 and 26: Basis set “language” in FHI-aim
Page 27 and 28: State of periodic hybrid functional
Page 29 and 30: State of periodic hybrid functional
Page 31: State of periodic hybrid functional
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 79: Efficient, accurate all-electron

present - Theory Department of the FHI

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