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Total energy optimisation
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper11/node3.html31 Oct 2002: 20). We choose to carry out the total energy minimisation in two nested loops, in a fashion similar to the ensemble DFT method of Marzari et al. ... but we also impose the electron number and idempotency constraints (19) and (20). -
Total energy optimisation
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper10/node11.html29 Oct 2002: 20] as our NGWFs. This minimisation must be performed under the constraints of constant electron number,.. -
Theoretical Physics 1Answers to Examination 2002 Warning — these ...
www.tcm.phy.cam.ac.uk/~cc726/TP1/ExamFiles/exam02sol.pdf24 Jan 2002: P. t=. z. (mg. γ+. Γ. 2γ2. z. )P (20). in equilibrium the LHS is zero so Pz. = -
The FFT box
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper10/node5.html29 Oct 2002: 20). where the sum runs over the reciprocal lattice vectors,. , of the FFT box (i.e., a number of plane-waves that is now independent of system size), and. -
STATISTICAL PHYSICS
www.tcm.phy.cam.ac.uk/~dek12/courses/stat/StatCont.html19 May 2002: Lecture 19. Low-temperature Properties of Glasses. Lecture 20. Surface of Solids. -
Stable Skyrmions in Two-Component Bose-Einstein Condensates Nigel…
www.tcm.phy.cam.ac.uk/~nrc25/SEMINARS/skybec.pdf9 Feb 2002: 0 10 20 30 η. 0. 100. 200. 300. ε m,n. -
Results of the calculations
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper8/node4.html1 Nov 2002: 104.5. 13.2. 3.00. 5.445. 0.93. 97.0. 5.1. 3.20. 5.453. 1.08. 89.8. ... 111.4. 20.7. 3.20. 5.385. 0.19. 96.2. 4.2.. -
Results and discussion
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper10/node12.html29 Oct 2002: The PAOs are confined within spherical regions of radius. , and vanish exactly at the region boundary [20]. -
Material design from first principles: the case of boron nitride…
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper13/28 Oct 2002: PACS: 71.20.Rv, 61.82.Pv, 71.15.Mb, 71.15.Hx.. -
Localised spherical-wave basis set for O(N) total-energy…
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper1/25 Oct 2002: PACS numbers: 71.10.x, 71.20.Ad..
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