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13 Feb 2019: 16. Introduction. radius [24]. There are two reasons why strong-coupling behaviour can be re-alised using localised excitations for which there is no microscopic mo-mentum conservation, despite the condition ... Bose condensation is the result of the

5 Feb 2019: 22. 3.1.3 Exchange and correlation. 23. 3.1.4 The Kohn-Sham equations. 24. ... g) = E (fr. g) : (2.24). This adiabatic principle is crucial because it allows us to separate the nuclear and.

6 Feb 2019: 23. 3.1.3.1 Tomfohr-Sankey method. 24. 3.2 Nuclear Dynamics. 24. 3.2.1 Forces on the nuclei. ... 24. 3.2.2 Atomic positions and velocities. 25. 3.2.2.1 Velocity Verlet algorithm.

5 Feb 2019: 12. 2.3 Bandstructure from the total energy method. 21. 3 Brillouin Zone integrations 24.

5 Feb 2019: 21. 2.4.1 Trial Wavefunctions. 24. v. vi CONTENTS. 2.4.2 Evaluating the Local Energy. ... the variational principle (see section 2.1),. E[(r)] E. 0. : (1.24).