-
1
-
-
0001231568
-
Conductance of carbon nanotubes with disorder: a numerical study
-
Anantram M., and Govindan T. Conductance of carbon nanotubes with disorder: a numerical study. Phys. Rev. B 58 8 (1998) 4882-4887
-
(1998)
Phys. Rev. B
, vol.58
, Issue.8
, pp. 4882-4887
-
-
Anantram, M.1
Govindan, T.2
-
2
-
-
0001105808
-
Coupling of carbon nanotubes to metallic contacts
-
Anantram M.P., Datta S., and Xue Y.Q. Coupling of carbon nanotubes to metallic contacts. Phys. Rev. B 61 20 (2000) 14219-14224
-
(2000)
Phys. Rev. B
, vol.61
, Issue.20
, pp. 14219-14224
-
-
Anantram, M.P.1
Datta, S.2
Xue, Y.Q.3
-
5
-
-
0000794901
-
Contacting carbon nanotubes selectively with low-ohmic contacts for four-probe electric measurements
-
Bachtold A., Henny M., Tarrier C., Strunk C., Schonenberger C., Salvetat J.P., Bonard J.M., and Forro L. Contacting carbon nanotubes selectively with low-ohmic contacts for four-probe electric measurements. Appl. Phys. Lett. 73 2 (1998) 274-276
-
(1998)
Appl. Phys. Lett.
, vol.73
, Issue.2
, pp. 274-276
-
-
Bachtold, A.1
Henny, M.2
Tarrier, C.3
Strunk, C.4
Schonenberger, C.5
Salvetat, J.P.6
Bonard, J.M.7
Forro, L.8
-
6
-
-
0000198608
-
Mean-value point in the Brillouin zone
-
Baldereschi A. Mean-value point in the Brillouin zone. Phys. Rev. B 7 (1973) 5212
-
(1973)
Phys. Rev. B
, vol.7
, pp. 5212
-
-
Baldereschi, A.1
-
7
-
-
24844473951
-
Band offsets in lattice-matched heterojunctions: A model and first-principles calculations for GaAs/AlAs
-
Baldereschi A., Baroni S., and Resta R. Band offsets in lattice-matched heterojunctions: A model and first-principles calculations for GaAs/AlAs. Phys. Rev. Lett. 61 (1988) 734
-
(1988)
Phys. Rev. Lett.
, vol.61
, pp. 734
-
-
Baldereschi, A.1
Baroni, S.2
Resta, R.3
-
8
-
-
0034336263
-
Real-space mesh techniques in density-functional theory
-
Beck T. Real-space mesh techniques in density-functional theory. Rev. Mod. Phys. 72 4 (2000) 1041-1080
-
(2000)
Rev. Mod. Phys.
, vol.72
, Issue.4
, pp. 1041-1080
-
-
Beck, T.1
-
9
-
-
37149037543
-
Quantum transport in semiconductor nanostructures
-
Beenakker C., and Van Houten H. Quantum transport in semiconductor nanostructures. Solid State Phys. 44 (1991) 1-228
-
(1991)
Solid State Phys.
, vol.44
, pp. 1-228
-
-
Beenakker, C.1
Van Houten, H.2
-
11
-
-
0003615167
-
-
SIAM
-
Blackford L.S., Choi J., Cleary A., D'Azevedo E., Demmel J., Dhillon I., Dongarra J., Hammarling S., Henry G., Petitet A., Stanley K., Walker D., and Whaley R.C. SCALAPACK User's Guide (1997), SIAM
-
(1997)
SCALAPACK User's Guide
-
-
Blackford, L.S.1
Choi, J.2
Cleary, A.3
D'Azevedo, E.4
Demmel, J.5
Dhillon, I.6
Dongarra, J.7
Hammarling, S.8
Henry, G.9
Petitet, A.10
Stanley, K.11
Walker, D.12
Whaley, R.C.13
-
13
-
-
84966233568
-
Multilevel adaptative solutions to boundary-value problems
-
Brandt A. Multilevel adaptative solutions to boundary-value problems. Math. Comp. 31 138 (1977) 333-390
-
(1977)
Math. Comp.
, vol.31
, Issue.138
, pp. 333-390
-
-
Brandt, A.1
-
14
-
-
0000328286
-
Large scale electronic structure calculations with multigrid acceleration
-
Briggs E.L., Sullivan D.J., and Bernholc J. Large scale electronic structure calculations with multigrid acceleration. Phys. Rev. B 52 8 (1995) R5471-R5474
-
(1995)
Phys. Rev. B
, vol.52
, Issue.8
-
-
Briggs, E.L.1
Sullivan, D.J.2
Bernholc, J.3
-
15
-
-
0000054413
-
Real-space multigrid-based approach to large-scale electronic structure calculations
-
Briggs E.L., Sullivan D.J., and Bernholc J. Real-space multigrid-based approach to large-scale electronic structure calculations. Phys. Rev. B 54 20 (1996) 14362-14375
-
(1996)
Phys. Rev. B
, vol.54
, Issue.20
, pp. 14362-14375
-
-
Briggs, E.L.1
Sullivan, D.J.2
Bernholc, J.3
-
16
-
-
0001251320
-
Surface sensitivity of impurity incorporation: Mg at GaN(0001) surfaces
-
Bungaro C., Rapcewicz K., and Bernholc J. Surface sensitivity of impurity incorporation: Mg at GaN(0001) surfaces. Phys. Rev. B 59 15 (1999) 9771-9774
-
(1999)
Phys. Rev. B
, vol.59
, Issue.15
, pp. 9771-9774
-
-
Bungaro, C.1
Rapcewicz, K.2
Bernholc, J.3
-
17
-
-
4243888291
-
Electronic transport in extended systems: Application to carbon nanotubes
-
Buongiorno Nardelli M. Electronic transport in extended systems: Application to carbon nanotubes. Phys. Rev. B 60 11 (1999) 7828-7833
-
(1999)
Phys. Rev. B
, vol.60
, Issue.11
, pp. 7828-7833
-
-
Buongiorno Nardelli, M.1
-
18
-
-
0001372314
-
Mechanical deformations and coherent transport in carbon nanotubes
-
Buongiorno Nardelli M., and Bernholc J. Mechanical deformations and coherent transport in carbon nanotubes. Phys. Rev. B 60 24 (1999) R16338-R16341
-
(1999)
Phys. Rev. B
, vol.60
, Issue.24
-
-
Buongiorno Nardelli, M.1
Bernholc, J.2
-
19
-
-
0035894362
-
An O(N) real-space method for ab initio quantum transport calculations: application to carbon nanotube-metal contacts
-
Buongiorno Nardelli M., Fattebert J.-L., and Bernholc J. An O(N) real-space method for ab initio quantum transport calculations: application to carbon nanotube-metal contacts. Phys. Rev. B 64 (2001) 245423
-
(2001)
Phys. Rev. B
, vol.64
, pp. 245423
-
-
Buongiorno Nardelli, M.1
Fattebert, J.-L.2
Bernholc, J.3
-
20
-
-
0342363266
-
Strain effects on the interface properties of nitride semiconductors
-
Buongiorno Nardelli M., Rapcewicz K., and Bernholc J. Strain effects on the interface properties of nitride semiconductors. Phys. Rev. B 55 (1997) R7323
-
(1997)
Phys. Rev. B
, vol.55
-
-
Buongiorno Nardelli, M.1
Rapcewicz, K.2
Bernholc, J.3
-
22
-
-
0742317141
-
Computational quantum chemistry: A primer
-
Computational Chemistry. Ciarlet P.G., and Le Bris C. (Eds), Elsevier, Philadelphia
-
Cancès E., Defranceschi M., Kutzelnigg W., Le Bris C., and Maday Y. Computational quantum chemistry: A primer. In: Ciarlet P.G., and Le Bris C. (Eds). Computational Chemistry. Handbook of Numerical Analysis Vol. X (2003), Elsevier, Philadelphia 3-270
-
(2003)
Handbook of Numerical Analysis
, vol.X
, pp. 3-270
-
-
Cancès, E.1
Defranceschi, M.2
Kutzelnigg, W.3
Le Bris, C.4
Maday, Y.5
-
23
-
-
3843133047
-
Finite-difference-pseudopotential method: Electronic structure calculations without a basis
-
Chelikowsky J.R., Trouiller N., and Saad Y. Finite-difference-pseudopotential method: Electronic structure calculations without a basis. Phys. Rev. Lett. 72 8 (1994) 1240-1243
-
(1994)
Phys. Rev. Lett.
, vol.72
, Issue.8
, pp. 1240-1243
-
-
Chelikowsky, J.R.1
Trouiller, N.2
Saad, Y.3
-
24
-
-
0000917236
-
Vacancies and impurities in aluminium and magnesium
-
Chetty N., Weinert M., Rahman T.S., and Davenport J.W. Vacancies and impurities in aluminium and magnesium. Phys. Rev. B 52 9 (1995) 6313-6326
-
(1995)
Phys. Rev. B
, vol.52
, Issue.9
, pp. 6313-6326
-
-
Chetty, N.1
Weinert, M.2
Rahman, T.S.3
Davenport, J.W.4
-
25
-
-
0000567749
-
Ab initio pseudopotential method for the calculation of conductance in quantum wires
-
Choi H., and Ihm J. Ab initio pseudopotential method for the calculation of conductance in quantum wires. Phys. Rev. B 59 (1999) 2267
-
(1999)
Phys. Rev. B
, vol.59
, pp. 2267
-
-
Choi, H.1
Ihm, J.2
-
26
-
-
3342918541
-
Defects, quasibound states, and quantum conductance in metallic carbon nanotubes
-
Choi H., Ihm J., Louie S., and Cohen M. Defects, quasibound states, and quantum conductance in metallic carbon nanotubes. Phys. Rev. Lett. 84 (2000) 2917
-
(2000)
Phys. Rev. Lett.
, vol.84
, pp. 2917
-
-
Choi, H.1
Ihm, J.2
Louie, S.3
Cohen, M.4
-
28
-
-
20644453169
-
Simultaneous multigrid techniques for nonlinear eigenvalue problems: Solutions of the nonlinear Schrödinger-Poisson eigenvalue problem in two and three dimensions
-
Costiner S., and Taasan S. Simultaneous multigrid techniques for nonlinear eigenvalue problems: Solutions of the nonlinear Schrödinger-Poisson eigenvalue problem in two and three dimensions. Phys. Rev. E 52 1 (1995) 1181-1192
-
(1995)
Phys. Rev. E
, vol.52
, Issue.1
, pp. 1181-1192
-
-
Costiner, S.1
Taasan, S.2
-
30
-
-
0001668048
-
Quantized conductance of multiwalled carbon nanotubes
-
Delaney P., Di Ventra M., and Pantelides S.T. Quantized conductance of multiwalled carbon nanotubes. Appl. Phys. Lett. 75 24 (1999) 3787-3789
-
(1999)
Appl. Phys. Lett.
, vol.75
, Issue.24
, pp. 3787-3789
-
-
Delaney, P.1
Di Ventra, M.2
Pantelides, S.T.3
-
31
-
-
0042927604
-
RQI (Rayleigh Quotient Iteration), an old recipe for solving modern large scale eigenvalue problems
-
Descloux J., Fattebert J.-L., and Gygi F. RQI (Rayleigh Quotient Iteration), an old recipe for solving modern large scale eigenvalue problems. Comput. Phys. 12 1 (1998) 22-27
-
(1998)
Comput. Phys.
, vol.12
, Issue.1
, pp. 22-27
-
-
Descloux, J.1
Fattebert, J.-L.2
Gygi, F.3
-
32
-
-
0346246276
-
First-principles calculation of transport properties of a molecular device
-
Di Ventra M., Pantelides S., and Lang N. First-principles calculation of transport properties of a molecular device. Phys. Rev. Lett. 84 (2000) 979
-
(2000)
Phys. Rev. Lett.
, vol.84
, pp. 979
-
-
Di Ventra, M.1
Pantelides, S.2
Lang, N.3
-
33
-
-
0032216898
-
The geometry of algorithms with orthogonality constraints
-
Edelman A., Arias T., and Smith S. The geometry of algorithms with orthogonality constraints. SIAM J. Matrix Anal. Appl. 20 2 (1998) 303-353
-
(1998)
SIAM J. Matrix Anal. Appl.
, vol.20
, Issue.2
, pp. 303-353
-
-
Edelman, A.1
Arias, T.2
Smith, S.3
-
34
-
-
0347093108
-
An inverse iteration method using multigrid for quantum chemistry
-
Fattebert J.-L. An inverse iteration method using multigrid for quantum chemistry. BIT 36 3 (1996) 509-522
-
(1996)
BIT
, vol.36
, Issue.3
, pp. 509-522
-
-
Fattebert, J.-L.1
-
35
-
-
0002914276
-
A block Rayleigh Quotient Iteration with local quadratic convergence
-
Fattebert J.-L. A block Rayleigh Quotient Iteration with local quadratic convergence. ETNA 7 (1998) 56-74
-
(1998)
ETNA
, vol.7
, pp. 56-74
-
-
Fattebert, J.-L.1
-
36
-
-
0002466739
-
Finite difference schemes and block Rayleigh Quotient Iteration for electronic structure calculations on composite grids
-
Fattebert J.-L. Finite difference schemes and block Rayleigh Quotient Iteration for electronic structure calculations on composite grids. J. Comput. Phys. 149 (1999) 75-94
-
(1999)
J. Comput. Phys.
, vol.149
, pp. 75-94
-
-
Fattebert, J.-L.1
-
37
-
-
0001439552
-
Towards grid-based O(N) density-functional theory methods: optimized non-orthogonal orbitals and multigrid acceleration
-
Fattebert J.-L., and Bernholc J. Towards grid-based O(N) density-functional theory methods: optimized non-orthogonal orbitals and multigrid acceleration. Phys. Rev. B 62 3 (2000) 1713-1722
-
(2000)
Phys. Rev. B
, vol.62
, Issue.3
, pp. 1713-1722
-
-
Fattebert, J.-L.1
Bernholc, J.2
-
38
-
-
0037197255
-
Density functional theory for efficient ab initio molecular dynamics simulations in solution
-
Fattebert J.-L., and Gygi F. Density functional theory for efficient ab initio molecular dynamics simulations in solution. J. Comput. Chem. 23 (2002) 662-666
-
(2002)
J. Comput. Chem.
, vol.23
, pp. 662-666
-
-
Fattebert, J.-L.1
Gygi, F.2
-
39
-
-
0000938695
-
First-principles molecular dynamics for metals
-
Fernando G.W., Quian G.-X., Weinert M., and Davenport J.W. First-principles molecular dynamics for metals. Phys. Rev. B 40 11 (1989) 7985-7988
-
(1989)
Phys. Rev. B
, vol.40
, Issue.11
, pp. 7985-7988
-
-
Fernando, G.W.1
Quian, G.-X.2
Weinert, M.3
Davenport, J.W.4
-
41
-
-
34547564932
-
Forces in molecules
-
Feynman R. Forces in molecules. Phys. Rev. 56 (1939) 340-343
-
(1939)
Phys. Rev.
, vol.56
, pp. 340-343
-
-
Feynman, R.1
-
42
-
-
4243971222
-
Relation between conductivity and transmission matrix
-
Fisher D., and Lee P. Relation between conductivity and transmission matrix. Phys. Rev. B 23 (1981) 6851
-
(1981)
Phys. Rev. B
, vol.23
, pp. 6851
-
-
Fisher, D.1
Lee, P.2
-
43
-
-
0032511085
-
Carbon nanotube quantum resistors
-
Frank S., Poncharal P., Wang Z.L., and Heer W.A.D. Carbon nanotube quantum resistors. Science 280 5370 (1998) 1744-1746
-
(1998)
Science
, vol.280
, Issue.5370
, pp. 1744-1746
-
-
Frank, S.1
Poncharal, P.2
Wang, Z.L.3
Heer, W.A.D.4
-
44
-
-
3843075351
-
Large scale electronic structure calculations
-
Galli G., and Parrinello M. Large scale electronic structure calculations. Phys. Rev. Lett. 69 24 (1992) 3547-3550
-
(1992)
Phys. Rev. Lett.
, vol.69
, Issue.24
, pp. 3547-3550
-
-
Galli, G.1
Parrinello, M.2
-
45
-
-
0002766042
-
First-principles molecular dynamics
-
Allen M., and Tildesley D. (Eds), Kluwer Academic Publishers, Cambridge
-
Galli G., and Pasquarello A. First-principles molecular dynamics. In: Allen M., and Tildesley D. (Eds). Computer Simulation in Chemical Physics (1993), Kluwer Academic Publishers, Cambridge 261-313
-
(1993)
Computer Simulation in Chemical Physics
, pp. 261-313
-
-
Galli, G.1
Pasquarello, A.2
-
46
-
-
2342581165
-
Matching methods for single and multiple interfaces: discrete and continuous media
-
Garcia-Moliner F., and Velasco V. Matching methods for single and multiple interfaces: discrete and continuous media. Phys. Rep. 200 3 (1991) 83-125
-
(1991)
Phys. Rep.
, vol.200
, Issue.3
, pp. 83-125
-
-
Garcia-Moliner, F.1
Velasco, V.2
-
48
-
-
33745951490
-
Linear scaling methods for the solution of Schrödinger's equation
-
Computational Chemistry. Ciarlet P.G., and Le Bris C. (Eds), Elsevier, Singapore
-
Goedecker S. Linear scaling methods for the solution of Schrödinger's equation. In: Ciarlet P.G., and Le Bris C. (Eds). Computational Chemistry. Handbook of Numerical Analysis Vol. X (2003), Elsevier, Singapore 537-570
-
(2003)
Handbook of Numerical Analysis
, vol.X
, pp. 537-570
-
-
Goedecker, S.1
-
49
-
-
0000544586
-
Real-space adaptive-coordinate electronic-structure calculations
-
Gygi F., and Galli G. Real-space adaptive-coordinate electronic-structure calculations. Phys. Rev. B 52 4 (1995) 2229-2232
-
(1995)
Phys. Rev. B
, vol.52
, Issue.4
, pp. 2229-2232
-
-
Gygi, F.1
Galli, G.2
-
50
-
-
5844306937
-
Generalized norm-conserving pseudopotentials
-
Hamann D.R. Generalized norm-conserving pseudopotentials. Phys. Rev. B 40 5 (1989) 2980-2987
-
(1989)
Phys. Rev. B
, vol.40
, Issue.5
, pp. 2980-2987
-
-
Hamann, D.R.1
-
53
-
-
0001351072
-
Self-consistent first-principles technique with linear scaling
-
Hernandez E., and Gillan M.J. Self-consistent first-principles technique with linear scaling. Phys. Rev. B 51 15 (1995) 10157-10160
-
(1995)
Phys. Rev. B
, vol.51
, Issue.15
, pp. 10157-10160
-
-
Hernandez, E.1
Gillan, M.J.2
-
54
-
-
11044230825
-
First-principles calculation of the electronic structure for a bielectrode junction system under strong field and current
-
Hirose K., and Tsukada M. First-principles calculation of the electronic structure for a bielectrode junction system under strong field and current. Phys. Rev. B 51 (1995) 5278
-
(1995)
Phys. Rev. B
, vol.51
, pp. 5278
-
-
Hirose, K.1
Tsukada, M.2
-
55
-
-
0345995239
-
Fully-selfconsistent electronic-structure calculation using nonorthogonal localized orbitals within a finite-difference real-space scheme and ultrasoft pseudopotential
-
Hoshi T., and Fujiwara T. Fully-selfconsistent electronic-structure calculation using nonorthogonal localized orbitals within a finite-difference real-space scheme and ultrasoft pseudopotential. J. Phys. Soc. Jpn. 66 12 (1997) 3710-3713
-
(1997)
J. Phys. Soc. Jpn.
, vol.66
, Issue.12
, pp. 3710-3713
-
-
Hoshi, T.1
Fujiwara, T.2
-
56
-
-
0033535261
-
Locality of the density matrix in metals, semiconductors, and insulators
-
Ismael-Beigi S., and Arias T.A. Locality of the density matrix in metals, semiconductors, and insulators. Phys. Rev. Lett. 82 10 (1999) 2127-2130
-
(1999)
Phys. Rev. Lett.
, vol.82
, Issue.10
, pp. 2127-2130
-
-
Ismael-Beigi, S.1
Arias, T.A.2
-
58
-
-
0033340353
-
Real-space electronic structure calculations of charged clusters and defects in semiconductors using a multigrid method
-
Jin Y.-G., Jeong J.-W., and Chang K. Real-space electronic structure calculations of charged clusters and defects in semiconductors using a multigrid method. Physica B 273-274 (1999) 1003-1006
-
(1999)
Physica B
, vol.273-274
, pp. 1003-1006
-
-
Jin, Y.-G.1
Jeong, J.-W.2
Chang, K.3
-
59
-
-
0000196211
-
Ab initio molecular dynamics simulations of Si clusters using higher-order finite difference-pseudopotential method
-
Jing X., Troullier N., Dean D., Binggeli N., and Chelikowsky J. Ab initio molecular dynamics simulations of Si clusters using higher-order finite difference-pseudopotential method. Phys. Rev. B 50 16 (1994) 12234-12237
-
(1994)
Phys. Rev. B
, vol.50
, Issue.16
, pp. 12234-12237
-
-
Jing, X.1
Troullier, N.2
Dean, D.3
Binggeli, N.4
Chelikowsky, J.5
-
60
-
-
0001161603
-
Efficacious form for model pseudopotentials
-
Kleinman L., and Bylander D. Efficacious form for model pseudopotentials. Phys. Rev. Lett. 48 20 (1982) 1425-1428
-
(1982)
Phys. Rev. Lett.
, vol.48
, Issue.20
, pp. 1425-1428
-
-
Kleinman, L.1
Bylander, D.2
-
61
-
-
0034664553
-
Conduction channels at finite bias in singleatom gold contact
-
Kobayashi N., Brandbyge M., and Tsukada M. Conduction channels at finite bias in singleatom gold contact. Phys. Rev. B 62 (2000) 8430
-
(2000)
Phys. Rev. B
, vol.62
, pp. 8430
-
-
Kobayashi, N.1
Brandbyge, M.2
Tsukada, M.3
-
62
-
-
0037861689
-
Software abstractions and computational issues in parallel structured adaptative mesh methods for electronic structure calculations
-
(Minneapolis)
-
(Minneapolis). Kohn S., Weare J., Ong M., and Baden S. Software abstractions and computational issues in parallel structured adaptative mesh methods for electronic structure calculations. Proc. of Workshop on Structured Adaptative Mesh Refinement Grid Methods (1997)
-
(1997)
Proc. of Workshop on Structured Adaptative Mesh Refinement Grid Methods
-
-
Kohn, S.1
Weare, J.2
Ong, M.3
Baden, S.4
-
63
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn W., and Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. A 140 (1965) 1133-1138
-
(1965)
Phys. Rev. A
, vol.140
, pp. 1133-1138
-
-
Kohn, W.1
Sham, L.J.2
-
64
-
-
0001253844
-
Development of an energy barrier at the metal-chain-metallic-carbon-nanotube nanocontact
-
Kong K., Han S., and Ihm J. Development of an energy barrier at the metal-chain-metallic-carbon-nanotube nanocontact. Phys. Rev. B 60 8 (1999) 6074-6079
-
(1999)
Phys. Rev. B
, vol.60
, Issue.8
, pp. 6074-6079
-
-
Kong, K.1
Han, S.2
Ihm, J.3
-
65
-
-
84996237073
-
Electrical resistance of disordered one-dimensional lattices
-
Landauer R. Electrical resistance of disordered one-dimensional lattices. Philos. Mag. 21 (1970) 863-867
-
(1970)
Philos. Mag.
, vol.21
, pp. 863-867
-
-
Landauer, R.1
-
67
-
-
25344463656
-
Resistance of atomic wires
-
Lang N. Resistance of atomic wires. Phys. Rev. B 52 (1995) 5335
-
(1995)
Phys. Rev. B
, vol.52
, pp. 5335
-
-
Lang, N.1
-
68
-
-
25544449280
-
Simple scheme for surface-band calculations. I
-
Lee D., and Joannopoulos J. Simple scheme for surface-band calculations. I. Phys. Rev. B 23 10 (1981) 4988
-
(1981)
Phys. Rev. B
, vol.23
, Issue.10
, pp. 4988
-
-
Lee, D.1
Joannopoulos, J.2
-
69
-
-
0000870955
-
Simple scheme for surface-band calculations. II. The Green's function
-
Lee D., and Joannopoulos J. Simple scheme for surface-band calculations. II. The Green's function. Phys. Rev. B 23 10 (1981) 4997
-
(1981)
Phys. Rev. B
, vol.23
, Issue.10
, pp. 4997
-
-
Lee, D.1
Joannopoulos, J.2
-
70
-
-
0000821265
-
Quick iterative scheme for the calculation of transfer matrices: application to Mo(100)
-
Lopez-Sancho M., Lopez-Sancho J., and Rubio J. Quick iterative scheme for the calculation of transfer matrices: application to Mo(100). J. Phys. F: Metal Phys. 14 (1984) 1205-1215
-
(1984)
J. Phys. F: Metal Phys.
, vol.14
, pp. 1205-1215
-
-
Lopez-Sancho, M.1
Lopez-Sancho, J.2
Rubio, J.3
-
71
-
-
0001124898
-
Highly convergent schemes for the calculation of bulk and surface Green functions
-
Lopez-Sancho M., Lopez-Sancho J., and Rubio J. Highly convergent schemes for the calculation of bulk and surface Green functions. J. Phys. F: Metal Phys. 15 (1985) 851-858
-
(1985)
J. Phys. F: Metal Phys.
, vol.15
, pp. 851-858
-
-
Lopez-Sancho, M.1
Lopez-Sancho, J.2
Rubio, J.3
-
72
-
-
0000677797
-
A multilevel variational method for Au = λBu on composite grids
-
Mandel J., and McCormick S. A multilevel variational method for Au = λBu on composite grids. J. Comput. Phys. 80 2 (1989) 442-452
-
(1989)
J. Comput. Phys.
, vol.80
, Issue.2
, pp. 442-452
-
-
Mandel, J.1
McCormick, S.2
-
73
-
-
0005836651
-
Single- and multi-wall carbon nanotube field-effect transistors
-
Martel R., Schmidt T., Shea H.R., Hertel T., and Avouris P. Single- and multi-wall carbon nanotube field-effect transistors. Appl. Phys. Lett. 73 17 (1998) 2447-2449
-
(1998)
Appl. Phys. Lett.
, vol.73
, Issue.17
, pp. 2447-2449
-
-
Martel, R.1
Schmidt, T.2
Shea, H.R.3
Hertel, T.4
Avouris, P.5
-
74
-
-
3643122627
-
Landauer formula for the current through an interacting electron region
-
Meir Y., and Wingreen N. Landauer formula for the current through an interacting electron region. Phys. Rev. Lett. 68 16 (1992) 2512-2515
-
(1992)
Phys. Rev. Lett.
, vol.68
, Issue.16
, pp. 2512-2515
-
-
Meir, Y.1
Wingreen, N.2
-
75
-
-
5244240756
-
Linear scaling conjugate gradient density matrix search as an alternative to diagonalization for first principles electronic structure calculations
-
Millam J.M., and Scuseria G.E. Linear scaling conjugate gradient density matrix search as an alternative to diagonalization for first principles electronic structure calculations. J. Chem. Phys. 506 13 (1997) 5569-5577
-
(1997)
J. Chem. Phys.
, vol.506
, Issue.13
, pp. 5569-5577
-
-
Millam, J.M.1
Scuseria, G.E.2
-
76
-
-
0030196238
-
Adaptive-coordinate real-space electronic-structure calculations on parallel computers
-
Modine N.A., Zumbach G., and Kaxiras E. Adaptive-coordinate real-space electronic-structure calculations on parallel computers. Solid State Comm. 99 2 (1996) 57-61
-
(1996)
Solid State Comm.
, vol.99
, Issue.2
, pp. 57-61
-
-
Modine, N.A.1
Zumbach, G.2
Kaxiras, E.3
-
77
-
-
84987141269
-
A three-dimensional finite element approach towards molecular SCF computations
-
Murakami H., Sonnad V., and Clementi E. A three-dimensional finite element approach towards molecular SCF computations. Int. J. Quant. Chem. 42 (1992) 785-817
-
(1992)
Int. J. Quant. Chem.
, vol.42
, pp. 785-817
-
-
Murakami, H.1
Sonnad, V.2
Clementi, E.3
-
79
-
-
0031123703
-
From Silicon to RNA: the coming age of ab initio molecular dynamics
-
Parrinello M. From Silicon to RNA: the coming age of ab initio molecular dynamics. Sol. State Comm. 102 2-3 (1997) 107-120
-
(1997)
Sol. State Comm.
, vol.102
, Issue.2-3
, pp. 107-120
-
-
Parrinello, M.1
-
80
-
-
0000170529
-
Real-space polynomial basis for solid-state electronic structure calculations: A finite-element approach
-
Pask J.E., Klein B.M., Fong C.Y., and Sterne P.A. Real-space polynomial basis for solid-state electronic structure calculations: A finite-element approach. Phys. Rev. B 59 19 (1999) 12352-12358
-
(1999)
Phys. Rev. B
, vol.59
, Issue.19
, pp. 12352-12358
-
-
Pask, J.E.1
Klein, B.M.2
Fong, C.Y.3
Sterne, P.A.4
-
81
-
-
11944256577
-
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
-
Payne M.C., Teter M.P., Allan D.C., Arias T., and Joannopoulos J. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys. 64 4 (1992) 1045-1097
-
(1992)
Rev. Mod. Phys.
, vol.64
, Issue.4
, pp. 1045-1097
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.4
Joannopoulos, J.5
-
82
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew J., Burke K., and Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77 18 (1996) 3865-3868
-
(1996)
Phys. Rev. Lett.
, vol.77
, Issue.18
, pp. 3865-3868
-
-
Perdew, J.1
Burke, K.2
Ernzerhof, M.3
-
83
-
-
0000158311
-
Unconstraint energy functionals for electronic structure calculations
-
Pfrommer B., Demmel J., and Simon H. Unconstraint energy functionals for electronic structure calculations. J. Comput. Phys. 150 (1999) 287-298
-
(1999)
J. Comput. Phys.
, vol.150
, pp. 287-298
-
-
Pfrommer, B.1
Demmel, J.2
Simon, H.3
-
84
-
-
3843102252
-
Chemical trends in impurity incorporation into Si(100)
-
Ramamoorthy M., Briggs E., and Bernholc J. Chemical trends in impurity incorporation into Si(100). Phys. Rev. Lett. 81 8 (1998) 1642-1645
-
(1998)
Phys. Rev. Lett.
, vol.81
, Issue.8
, pp. 1642-1645
-
-
Ramamoorthy, M.1
Briggs, E.2
Bernholc, J.3
-
85
-
-
0344641937
-
Electronic states in a finite carbon nanotube: a one-dimensional quantum box
-
Rubio A., Sanchez-Portal D., Artacho E., Ordejon P., and Soler J.M. Electronic states in a finite carbon nanotube: a one-dimensional quantum box. Phys. Rev. Lett. 82 17 (1999) 3520-3523
-
(1999)
Phys. Rev. Lett.
, vol.82
, Issue.17
, pp. 3520-3523
-
-
Rubio, A.1
Sanchez-Portal, D.2
Artacho, E.3
Ordejon, P.4
Soler, J.M.5
-
86
-
-
1542708385
-
Solution of large eigenvalue problems in electronic structure calculations
-
Saad Y., Stathopoulos A., Chelikowsky J., Wu K., and Ogut S. Solution of large eigenvalue problems in electronic structure calculations. BIT 36 3 (1996) 563-578
-
(1996)
BIT
, vol.36
, Issue.3
, pp. 563-578
-
-
Saad, Y.1
Stathopoulos, A.2
Chelikowsky, J.3
Wu, K.4
Ogut, S.5
-
87
-
-
0035124756
-
Terrace and step contributions to the optical anisotropy of Si(001) surfaces
-
Schmidt W.G., Bechstedt F., and Bernholc J. Terrace and step contributions to the optical anisotropy of Si(001) surfaces. Phys. Rev. B 63 4 (2001) 045322
-
(2001)
Phys. Rev. B
, vol.63
, Issue.4
, pp. 045322
-
-
Schmidt, W.G.1
Bechstedt, F.2
Bernholc, J.3
-
88
-
-
0030560293
-
A generalized Jacobi-Davidson iteration method for linear eigenvalue problem
-
Sleijpen G.L.G., and Van Der Vorst H.A. A generalized Jacobi-Davidson iteration method for linear eigenvalue problem. SIAM Matrix Anal. and Appl. 17 2 (1996) 401-425
-
(1996)
SIAM Matrix Anal. and Appl.
, vol.17
, Issue.2
, pp. 401-425
-
-
Sleijpen, G.L.G.1
Van Der Vorst, H.A.2
-
89
-
-
0035451866
-
A hybrid QM/MM method employing real space grids for QM water in the TIP4P water solvent
-
Takahashi H., Hori T., Hashimoto H., and Nitta T. A hybrid QM/MM method employing real space grids for QM water in the TIP4P water solvent. J. Comp. Chem. 22 12 (2001) 1252-1261
-
(2001)
J. Comp. Chem.
, vol.22
, Issue.12
, pp. 1252-1261
-
-
Takahashi, H.1
Hori, T.2
Hashimoto, H.3
Nitta, T.4
-
90
-
-
0007178040
-
Individual single-wall carbon nanotubes as quantum wires
-
Tans S.J., Devoret M.H., Dai H.J., Thess A., Smalley R.E., Geerligs L.J., and Dekker C. Individual single-wall carbon nanotubes as quantum wires. Nature 386 6624 (1997) 474-477
-
(1997)
Nature
, vol.386
, Issue.6624
, pp. 474-477
-
-
Tans, S.J.1
Devoret, M.H.2
Dai, H.J.3
Thess, A.4
Smalley, R.E.5
Geerligs, L.J.6
Dekker, C.7
-
91
-
-
0032492884
-
Room-temperature transistor based on a single carbon nanotube
-
Tans S.J., Verschueren A.R.M., and Dekker C. Room-temperature transistor based on a single carbon nanotube. Nature 393 6680 (1998) 49-52
-
(1998)
Nature
, vol.393
, Issue.6680
, pp. 49-52
-
-
Tans, S.J.1
Verschueren, A.R.M.2
Dekker, C.3
-
92
-
-
0000512336
-
Ab initio modeling of open systems: Charge transfer, electron conduction, and molecular switching of a C60 device
-
Taylor J., Guo H., and Wang J. Ab initio modeling of open systems: Charge transfer, electron conduction, and molecular switching of a C60 device. Phys. Rev. B 63 (2000) 121104
-
(2000)
Phys. Rev. B
, vol.63
, pp. 121104
-
-
Taylor, J.1
Guo, H.2
Wang, J.3
-
93
-
-
0000833657
-
Response to comment on "Contact resistance of carbon nanotubes [Appl. Phys. Lett. 75, 4028 (1999)]"
-
Tersoff J. Response to comment on "Contact resistance of carbon nanotubes [Appl. Phys. Lett. 75, 4028 (1999)]". Appl. Phys. Lett. 75 25 (1999) 4030
-
(1999)
Appl. Phys. Lett.
, vol.75
, Issue.25
, pp. 4030
-
-
Tersoff, J.1
-
94
-
-
33645885675
-
Solution of Schrödinger's equation for large systems
-
Teter M.P., Payne M.C., and Allan D.C. Solution of Schrödinger's equation for large systems. Phys. Rev. B 40 18 (1989) 12255-12263
-
(1989)
Phys. Rev. B
, vol.40
, Issue.18
, pp. 12255-12263
-
-
Teter, M.P.1
Payne, M.C.2
Allan, D.C.3
-
95
-
-
33748870671
-
Electronic-structure calculations based on the finite-element method
-
Tsuchida E., and Tsukada M. Electronic-structure calculations based on the finite-element method. Phys. Rev. B 52 8 (1995) 5573-5578
-
(1995)
Phys. Rev. B
, vol.52
, Issue.8
, pp. 5573-5578
-
-
Tsuchida, E.1
Tsukada, M.2
-
96
-
-
17944397701
-
Ab initio excitation spectra and collective electronic response in atoms and clusters
-
Vasiliev I., Ogut S., and Chelikowsky J. Ab initio excitation spectra and collective electronic response in atoms and clusters. Phys. Rev. Lett. 82 9 (1999) 1919-1922
-
(1999)
Phys. Rev. Lett.
, vol.82
, Issue.9
, pp. 1919-1922
-
-
Vasiliev, I.1
Ogut, S.2
Chelikowsky, J.3
-
97
-
-
0033705706
-
Efficient real-space solution of the Kohn-Sham equations with multiscale techniques
-
Wang J., and Beck T. Efficient real-space solution of the Kohn-Sham equations with multiscale techniques. J. Chem. Phys. 112 21 (2000) 9223-9228
-
(2000)
J. Chem. Phys.
, vol.112
, Issue.21
, pp. 9223-9228
-
-
Wang, J.1
Beck, T.2
-
98
-
-
0000674491
-
Finite-element method for electronic structure calculations
-
White S.R., Wilkins J.W., and Teter M.P. Finite-element method for electronic structure calculations. Phys. Rev. B 39 9 (1989) 5819-5833
-
(1989)
Phys. Rev. B
, vol.39
, Issue.9
, pp. 5819-5833
-
-
White, S.R.1
Wilkins, J.W.2
Teter, M.P.3
-
99
-
-
2642660458
-
Electronic structure of atomically resolved carbon nanotubes
-
Wildoer J.W.G., Venema L.C., Rinzler A.G., Smalley R.E., and Dekker C. Electronic structure of atomically resolved carbon nanotubes. Nature 391 6662 (1998) 59-62
-
(1998)
Nature
, vol.391
, Issue.6662
, pp. 59-62
-
-
Wildoer, J.W.G.1
Venema, L.C.2
Rinzler, A.G.3
Smalley, R.E.4
Dekker, C.5
-
100
-
-
0001456813
-
Fermi-level alignment at metal-carbon nanotube interfaces: application to scanning tunneling spectroscopy
-
Xue Y.Q., and Datta S. Fermi-level alignment at metal-carbon nanotube interfaces: application to scanning tunneling spectroscopy. Phys. Rev. Lett. 83 23 (1999) 4844-4847
-
(1999)
Phys. Rev. Lett.
, vol.83
, Issue.23
, pp. 4844-4847
-
-
Xue, Y.Q.1
Datta, S.2
-
101
-
-
0042042118
-
The injecting energy at molecule/metal interfaces: Implications for conductance of molecular junctions from an ab initio molecular description
-
Yaliraki S., Roitberg A.E., Gonzalez C., Mujica V., and Ratner M. The injecting energy at molecule/metal interfaces: Implications for conductance of molecular junctions from an ab initio molecular description. J. Chem. Phys. 111 (1999) 6997
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 6997
-
-
Yaliraki, S.1
Roitberg, A.E.2
Gonzalez, C.3
Mujica, V.4
Ratner, M.5
-
102
-
-
0035131232
-
Structural deformation and intertube conductance of crossed carbon nanotube junctions
-
Yoon Y.-G., Mazzoni M., Choi H., Ihm J., and Louie S. Structural deformation and intertube conductance of crossed carbon nanotube junctions. Phys. Rev. Lett. 86 (2001) 688
-
(2001)
Phys. Rev. Lett.
, vol.86
, pp. 688
-
-
Yoon, Y.-G.1
Mazzoni, M.2
Choi, H.3
Ihm, J.4
Louie, S.5
|