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31 Oct 2002: Next: About this document. Up: First-principles density-functional calculations using Previous: Acknowledgement. Bibliography. S. F. Boys, Proc. R. Soc. London, Ser. A 200, 542 (1950). O. F. Sankey and D. J. Niklewski, Phys. Rev. B 40, 3979 (1989).

1 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..

31 Oct 2002: Next: Results of the calculations Up: First-principles density-functional calculations using Previous: Origin of the basis.. Density-functional calculations. The Kohn-Sham (KS) equation for an. -electron system is[. (6). where. are the KS

28 Oct 2002: research. 71.20.Rv, 61.82.Pv, 71.15.Mb, 71.15.Hx. In recent years the electronic properties of polymers have been the subject of intense research because of the

25 Oct 2002: atoms typically has a volume of only 20 cubic angstroms.

25 Oct 2002: CASTEP. is available from Molecular Simulations. 20.

25 Oct 2002: Experimental values and results of the. CASTEP. plane-wave code [19], using the same pseudopotential [20] and equivalent Brillouin zone sampling are also shown.

28 Oct 2002: 2.22. 1.98. PBZ. Graphite. 2.20. 1.96. Graphitic BN..

28 Oct 2002: Rev. B 51 9668. 20.

28 Oct 2002: Next: Why boron nitride polymers? Up: Material design from first Previous: Material design from first. Introduction. Recent advances in synthesis and nanofabrication technologies have dramatically broadened the range of materials that can be

28 Oct 2002: PACS: 71.20.Rv, 61.82.Pv, 71.15.Mb, 71.15.Hx..

25 Oct 2002: C. Payne, Phys. Rev. B 66, 035119 (2002). 20.

25 Oct 2002: The curves represent approximations to the ground state solution on a real-space grid as the number of points is increased from 16 to 18 to 20, etc. ... The atomic cores are represented by norm-conserving pseudopotentials [20] and the charge density is

31 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).

31 Oct 2002: 72, 1240 (1994). 20.

31 Oct 2002: Next: Charge density and total Up: Nonorthogonal generalized Wannier function Previous: Nonorthogonal generalized Wannier function. Introduction. The pseudopotential plane-wave method for density-functional theory (DFT) calculations has been

29 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.

29 Oct 2002: Rev. B 44 (1991) 13063. 20.

29 Oct 2002: The PAOs are confined within spherical regions of radius. , and vanish exactly at the region boundary [20].

29 Oct 2002: 20] as our NGWFs. This minimisation must be performed under the constraints of constant electron number,..

25 Oct 2002: PACS numbers: 71.10.x, 71.20.Ad..

9 Feb 2002: 0 10 20 30 η. 0. 100. 200. 300. ε m,n.

19 May 2002: Lecture 19. Low-temperature Properties of Glasses. Lecture 20. Surface of Solids.

24 Jan 2002: P. t=. z. (mg. γ+. Γ. 2γ2. z. )P (20). in equilibrium the LHS is zero so Pz. =

11 May 2002: Bertalot et al. [20]. 1992. Flow-type. open. 0.025. 3.0, 190. Gozzi et al. ... Variable thermal conductivity of the wall [20]. A stagnant layer of fluid exists next to the cell wall and this layer affects the apparent thermal conductivity of the wall.

16 Jan 2002: 4 0 2). or. (0 4 20 4 2. ). • The row player knows which matrix it is.• The column player does not. ... 0 4 20 4 2. ). • If the row player tells the column player which matrixit is, the value of the game is clearly 0. •

16 Jan 2002: Profits are. COMPANY 2don’t. COMPANY 1 advertise advertisedon’t advertise (50, 50) (20, 60). ... advertise (60, 20) (27, 27). Note that both companies are better off if they do.

4 Nov 2002: Slide 20 of 36.

29 May 2002: Telecommunications Policy, 20, 33-37. http://ana-www.lcs.mit.edu/anaweb/abstracts/TPRC2-0.html. [4] J. Crowcroft and P. Oechslin (1998) Differentiated end to endInternet services using a weighted

16 Sep 2002: 19. Network methods in statistics, B.D. Ripley. 20. Boltzmann machines, D.M.

25 Jul 2002: Semantic memory. Picture naming (64) 20.8 20.0 55.3 10.0 62.3 1.6. ... of skewing in the data (for discussion, see Poldrack,. 1996), the criterion of performance greater than 20% and.

29 Oct 2002: SemDem 1 (n = 10) SemDem 2 (n = 8) fvFTD (n = 5) Controls (n = 20). ... coronal slices using Analyze software (Mayo Clinic,. Rochester, MN, USA) on a Sun Sparcstation 20 and the.

14 Jan 2002: Executie31.6 (10.6) 20.7 (13.4)Letter fluency (FAS) 26.9 (16.6) 45.2 (9.9)b. WCST categories (6) NT NT 5.1 (1.4) 6. ... 1.5 (2.6) 10.5 (9.5) 20.5 (5.2) 15.2 (7.4)aRey figure (30 min recall).

30 Aug 2002: 15O method.Subjects received a 20 s i.v. bolus of H2. 15O through a forearmcannula at a concentration of 300 Mbq/ml and a flow rateof 10 ml/min before ... Cogn Neuropsychol 18,. 125–231 (2001). 20. Tyler LK, Moss HE, Durrant-Peatfield MR et al.

24 Sep 2002: 1. 2. 3. 4. 5. 6. 0 5 10 15 20 25 30 35. ... 0 5 10 15 20 25 30 350. 0.01. 0.02. 0.03.

24 Sep 2002: 2) (20). where. g(θ) =[. 1 U 2 (Ŝ′0(θ))2]. (21). The equation governing Ŝ2 is.

24 Sep 2002: w xple which tended to confirm the hypothesis 20 thatroton emission and vortex nucleation are differentprocesses. ... 2 E.P. Gross, Nuovo Cim. 20 1961 454.w x Ž. 3 N.G.

24 Sep 2002: This gives. "! "! " $#! " (20)where is pressure and the # are the quantum stresses. ... Himbert, N. Pavlov, and J. Treiner: J. Low Temp. Phys. 81, 31 (1990)20.

24 Sep 2002: 20. 40. 60. 80. Ê,Î)ÏÐ. Í. of referencemoving with the ion.

24 Sep 2002: Uθ = 3V/20.313V 30.3924V 5 0.648V 71.24V 9 2.63V 115.96V 13+. ... Pitaevskii, Sov. Phys. JETP 7 (1958) 858;E.P. Gross, Nuovo Cimento 20 (1961) 454.

24 Sep 2002: J. Fluid Mech. 20:457]479 1964. 7. C. ELPHICK, G. R. IERLEY, O. ... Ž. Received February 20, 1997.

24 Sep 2002: sinkrV(r)r dr 12(1 γ)χk2. (20). The bulk normalization condition (18) gives the slope at the origin (the dimensionless speedof sound) as. ... chosen with three requirements in mind: (i) the entire dispersion curve (20) gives a reasonablefit to the

18 Nov 2002: GAD67 18. G67I80/86 19. G67I86 20. GAT1 21. ChAT 22. ACHE 23.

24 Sep 2002: Because an electron bubble is made oblate by its motion relativeto the condensate, the critical velocity for the vortex nucleation is reduced byabout 20%, in agreement with experiments. ... of the mainstream. condensate (20), (21) in terms of kM, a0 and

24 Sep 2002: y 20 F F 2 q 30 F 3 q F 2 F q F 2 F y 20 FF F q 40 F 2 Fx x x x x t ... q 10 FF F y 60 F F F q 20 FF 2 q 5F 2 F y 25FF Fx x x x x x x x x x x x

16 May 2002: relaxed.In the FE analysis each cylindrical strut was again modelled by between 20 and. ... 4)(a=l)2 while modes B-IX and B-X are triggered if Y exceeds(32=4)(a=l)2 and (72=20)(a=l)2, respectively.

16 May 2002: Laboratory, Sheridan Park, Mississauga, Ontario L5K 1Z9, Canada.4 Supplier: Divinycell International Limited, Gloucester GL4 3SJ, U.K.5 Supplier: Vencel Resil Ltd., Arndale House, 18-20 Spiral Str., Dartford, Kent, ... 0 0.5Alulight 2.16 0.2 0.185 4.0

16 May 2002: ṡ()y = hc(s()y )̇. ()e ; (20). where hc is the hardening modulus for each slip system at a stress level s()y. ... A well-de<ned boundary layer of thicknessabout 7‘ is evident for the cases H=‘ = 20 and 30.

16 May 2002: 8. Here, results are given for the range of practicalvalues l 1 to l 20, with r 0, 1 and 5. ... Alarge change in orthotropy from the isotropic case to l 20 and r 5 has.

16 May 2002: 1 (f). 1/24-th of the soft sphere is. meshed. The mesh comprises about 4300 second order elements and 100,000 degrees of freedom; 20-node bricks and 15-node ... Thesudden increase in the contact force of the B2 unit cell for h=R07=6 between 0.20 and 0.22