Libxc - a library of exchange and correlation functionals - TDDFT.org

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Kohn-Sham equations The main equations of DFT are the Kohn-Sham equations: [ − 1 ] 2 ∇2 + v ext (r) + v H (r) + v xc (r) ϕ i (r) = ɛ i ϕ i (r) where the exchange-correlation potential is defined as v xc (r) = δE xc δn(r) In any practical application of the theory, we have to use an approximation to E xc , or v xc (r). M. A. L. Marques Libxc
Jacob’s ladder Local density approximation: E LDA xc (r) = Exc LDA [n] ∣ n=n(r) Generalized gradient approximation: E GGA xc (r) = Exc GGA [n, ∇n] ∣ n=n(r) Meta-generalized gradient approximation: E mGGA xc (r) = Exc mGGA [n, ∇n, τ] ∣ n=n(r),τ=τ(r) And more: orbital functionals, hybrid functionals, hyper-GGAs, etc. M. A. L. Marques Libxc
Page 1 and 2: Libxc a library of exchange and cor
Page 3 and 4: Why the need for libxc The xc funct
Page 9: Kohn-Sham equations The main equati
Page 13 and 14: Jacob’s ladder Local density appr
Page 15 and 16: What do we need - I The energy is u
Page 17 and 18: What do we need - II For response p
Page 19 and 20: Libxc Written in C from scratch Bin
Page 29 and 30: An example in C switch ( x c f a m
Page 31 and 32: The info structure typedef s t r u
Page 33 and 34: The future More functionals! More d
Page 35: Where to find us! http://www.tddft.

Libxc - a library of exchange and correlation functionals - TDDFT.org

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