TOMBO Ver.2 Manual

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References [1] K. Ohno, S. Ono, R. Kuwahara, Y. Noguchi, R. Sahara, Y. Kawazoe, and M. H. F. Sluiter. <strong>TOMBO</strong> Group. http://www.ohno.ynu.ac.jp/tombo/index.html. [2] S. Ono, Y. Noguchi, R. Sahara, Y. Kawazoe, and K. Ohno. Tombo: All-electron mixed-basis approach to condensed matter physics. Computer Phys. Comm., 189:20– 30, 2015. [3] P. Hohenberg and W. Kohn. Inhomogeneous electron gas. Phys. Rev., 136(3B):B864– B871, 1964. [4] W. Kohn and L. J. Sham. Self-consistent equations including exchange and correlation effects. Phys. Rev., 140:A1133–A1138, 1965. [5] K. Ohno, F. Mauri, and S. G. Louie. Magnetic susceptibility of semiconductors by an all-electron first-principles approach. Phys. Rev. B, 56(3):1009–1012, 1997. [6] S.F. Boys and F. Bernardi. The calculation of small molecular interactions by the differences of separate total energies. some procedures with reduced errors. Mol. Phys., 19:553, 1970. [7] B. Liu and A.D. McLean. Accurate calculation of the attractive interaction of two ground state helium atoms. J. Chem. Phys., 59:4557, 1973. [8] K. Pachucki and J. Komasa. Gaussian basis sets with the cusp condition. Chem. Phys. Lett., 389:209, 2004. [9] T. Ohtsuki, K. Ohno, K. Shiga, Y. Kawazoe, Y. Maruyama, and K. Masumoto. Insertion of Xe and Kr atoms into C 60 and C 70 fullerenes and the formation of dimers. Phys. Rev. Lett., 81:967–970, Aug 1998. [10] K. Ohno, F. Mauri, and S. G. Louie. Magnetic susceptibility of semiconductors by an all-electron first-principles approach. Phys. Rev. B, 56:1009–1012, Jul 1997. [11] Y. Noguchi, S. Ishii, and K. Ohno. Two-electron distribution functions and short-range electron correlations of atoms and molecules by first principles T-matrix calculations. J. Chem. Phys., 125(11):114108, 2006.
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Page 1 and 2:
TOMBO Ver.2 Manual for LDA and GW C
Page 3 and 4:
Table of contents 1 Introduction 1
Page 5 and 6:
Table of contents v 3.2.42 Mcheb .
Page 7 and 8:
1.2 Mixed basis formulation 2 to th
Page 9 and 10:
1.2 Mixed basis formulation 4 Many-
Page 11 and 12:
1.3 All-electron charge density and
Page 13 and 14:
1.3 All-electron charge density and
Page 15 and 16: 1.4 Calculation flow 10 1.4 Calcula
Page 17 and 18: 1.5 TDDFT dynamics simulation 12 of
Page 19 and 20: 2.2 The Green function 14 2.2 The G
Page 21 and 22: 2.4 Hedin’s equations (GWΓ metho
Page 23 and 24: 2.5 The GW approximation 18 The GW
Page 25 and 26: 2.6 One-shot GW approximation 20 or
Page 27 and 28: 3.1 COORDINATES.inp 22 3.1 COORDINA
Page 29 and 30: 3.1 COORDINATES.inp 24 10. The Atom
Page 31 and 32: 3.2 INPUT.inp 26 3.1.1 rct "XX_rct"
Page 33 and 34: 3.2 INPUT.inp 28 An example of INPU
Page 35 and 36: 3.2 INPUT.inp 30 3.2.5 Ulevel, Llev
Page 37 and 38: 3.2 INPUT.inp 32 calculation of the
Page 39 and 40: 3.2 INPUT.inp 34 Whether the subtra
Page 41 and 42: 3.2 INPUT.inp 36 3.2.30 smixSCF Cha
Page 43 and 44: 3.3 KPOINT.inp 38 3.2.42 Mcheb Numb
Page 45 and 46: 3.4 QPOINT.inp 40 10, line 15, and
Page 47 and 48: 3.5 SPOINT.inp 42 Table 3.9 QPOINT.
Page 49 and 50: Chapter 4 Output Files Note: 1. In
Page 51 and 52: 4.8 WaveF_HOMO-1.cube, WaveF_HOMO-1
Page 53 and 54: 4.9 GWA.out 48 Table 4.2 GWA.out of
Page 55 and 56: Chapter 5 Examples 5.1 LDA calculat
Page 57 and 58: 5.1 LDA calculation of isolated dim
Page 59 and 60: 5.2 Molecular Dynamics 54 Fig. 5.4
Page 61 and 62: 5.4 LDA calculation of rutile TiO 2
Page 63 and 64: 5.4 LDA calculation of rutile TiO 2
Page 65: 5.5 Wave function calculation of ru
Page 69 and 70: A.1 Build crystal model 64 A.1 Buil
Page 71 and 72: A.3 *.cell file 66 Fig. A.4 1 st Br
Page 73 and 74: A.3 *.cell file 68 Step 4 In "CASTE
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