Three-center tight-binding potential model for C and Si

Lu, Wen-Cai; Wang, C. Z.; Zhao, Li-Zhen; Qin, Wei; Ho, K. M.

doi:10.1103/PhysRevB.92.035206

Title: Three-center tight-binding potential model for C and Si

Authors:: Lu, Wen-Cai; Wang, C. Z.; Zhao, Li-Zhen; Qin, Wei; Ho, K. M.

Publication Date:: Wed Jul 29 00:00:00 EDT 2015

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1204696

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 92 Journal Issue: 3; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Lu, Wen-Cai, Wang, C. Z., Zhao, Li-Zhen, Qin, Wei, and Ho, K. M. Three-center tight-binding potential model for C and Si.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.92.035206.

Copy to clipboard


                    Lu, Wen-Cai, Wang, C. Z., Zhao, Li-Zhen, Qin, Wei, & Ho, K. M. Three-center tight-binding potential model for C and Si.  United States.  https://doi.org/10.1103/PhysRevB.92.035206

Copy to clipboard


                    Lu, Wen-Cai, Wang, C. Z., Zhao, Li-Zhen, Qin, Wei, and Ho, K. M. Wed .  
"Three-center tight-binding potential model for C and Si".  United States.  https://doi.org/10.1103/PhysRevB.92.035206.

Copy to clipboard


                    
@article{osti_1204696,

  title        = {Three-center tight-binding potential model for C and Si},

  author       = {Lu, Wen-Cai and Wang, C. Z. and Zhao, Li-Zhen and Qin, Wei and Ho, K. M.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.92.035206},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 3,

  volume       = 92,

  place        = {United States},

  year         = {Wed Jul 29 00:00:00 EDT 2015},

  month        = {Wed Jul 29 00:00:00 EDT 2015}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.92.035206

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 16 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Tight-binding model with intra-atomic matrix elements
journal, March 1994

Mercer, James L.; Chou, M. Y.
Physical Review B, Vol. 49, Issue 12
DOI: 10.1103/PhysRevB.49.8506

A transferable tight-binding potential for carbon
journal, July 1992

Xu, C. H.; Wang, C. Z.; Chan, C. T.
Journal of Physics: Condensed Matter, Vol. 4, Issue 28
DOI: 10.1088/0953-8984/4/28/006

Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme
journal, January 1996

Seifert, G.; Porezag, D.; Frauenheim, Th.
International Journal of Quantum Chemistry, Vol. 58, Issue 2
DOI: 10.1002/(SICI)1097-461X(1996)58:2%3C185::AID-QUA7%3E3.0.CO;2-U

Tight-binding total-energy models for silicon and germanium
journal, April 1993

Mercer, James L.; Chou, M. Y.
Physical Review B, Vol. 47, Issue 15
DOI: 10.1103/PhysRevB.47.9366

Nonorthogonal tight-binding model for germanium
journal, August 2002

Bernstein, N.; Mehl, M. J.; Papaconstantopoulos, D. A.
Physical Review B, Vol. 66, Issue 7
DOI: 10.1103/PhysRevB.66.075212

Absolute surface energies of group-IV semiconductors: Dependence on orientation and reconstruction
journal, February 2002

Stekolnikov, A. A.; Furthmüller, J.; Bechstedt, F.
Physical Review B, Vol. 65, Issue 11
DOI: 10.1103/PhysRevB.65.115318

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Isomers of C20. Dramatic effect of gradient corrections in density functional theory
journal, November 1993

Raghavachari, Krishnan; Strout, D. L.; Odom, G. K.
Chemical Physics Letters, Vol. 214, Issue 3-4
DOI: 10.1016/0009-2614(93)85650-D

Appearance of bulk-like motifs in Si, Ge, and Al clusters
journal, January 2010

Lu, Wen-Cai; Wang, C. Z.; Zhao, Li-Zhen
Physical Chemistry Chemical Physics, Vol. 12, Issue 30
DOI: 10.1039/c004059b

DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method ^†
journal, July 2007

Aradi, B.; Hourahine, B.; Frauenheim, Th.
The Journal of Physical Chemistry A, Vol. 111, Issue 26
DOI: 10.1021/jp070186p

Simplified LCAO Method for the Periodic Potential Problem
journal, June 1954

Slater, J. C.; Koster, G. F.
Physical Review, Vol. 94, Issue 6
DOI: 10.1103/PhysRev.94.1498

The Slater Koster tight-binding method: a computationally efficient and accurate approach
journal, March 2003

Papaconstantopoulos, D. A.; Mehl, M. J.
Journal of Physics: Condensed Matter, Vol. 15, Issue 10
DOI: 10.1088/0953-8984/15/10/201

Bonding and disorder in liquid silicon
journal, November 1989

Štich, I.; Car, R.; Parrinello, M.
Physical Review Letters, Vol. 63, Issue 20
DOI: 10.1103/PhysRevLett.63.2240

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

Density functional based calculations for Fen (n⩽32)
journal, February 2005

Köhler, Christof; Seifert, Gotthard; Frauenheim, Thomas
Chemical Physics, Vol. 309, Issue 1
DOI: 10.1016/j.chemphys.2004.03.034

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Kresse, G.; Hafner, J.
Physical Review B, Vol. 49, Issue 20, p. 14251-14269
DOI: 10.1103/PhysRevB.49.14251

Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures
journal, April 2013

Goldman, Nir; Goverapet Srinivasan, Sriram; Hamel, Sebastien
The Journal of Physical Chemistry C, Vol. 117, Issue 15
DOI: 10.1021/jp312759j

Highly localized quasiatomic minimal basis orbitals for Mo from ab initio calculations
journal, November 2007

Chan, T. -L.; Yao, Y. X.; Wang, C. Z.
Physical Review B, Vol. 76, Issue 20
DOI: 10.1103/PhysRevB.76.205119

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
journal, September 1998

Elstner, M.; Porezag, D.; Jungnickel, G.
Physical Review B, Vol. 58, Issue 11, p. 7260-7268
DOI: 10.1103/PhysRevB.58.7260

Atomic and electronic structure of diamond (111) surfaces II. (2 × 1) and (√3 × √3) reconstructions of the clean and hydrogen-covered three dangling-bond surfaces
journal, November 1996

Kern, G.; Hafner, J.; Kresse, G.
Surface Science, Vol. 366, Issue 3
DOI: 10.1016/0039-6028(96)00836-9

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon
journal, May 1995

Porezag, D.; Frauenheim, Th.; Köhler, Th.
Physical Review B, Vol. 51, Issue 19
DOI: 10.1103/PhysRevB.51.12947

Empirical tight-binding force model for molecular-dynamics simulation of Si
journal, April 1989

Wang, C. Z.; Chan, C. T.; Ho, K. M.
Physical Review B, Vol. 39, Issue 12
DOI: 10.1103/PhysRevB.39.8586

Atomic and Electronic Structures of Reconstructed Si(100) Surfaces
journal, July 1979

Chadi, D. J.
Physical Review Letters, Vol. 43, Issue 1
DOI: 10.1103/PhysRevLett.43.43

The geometry of small fullerene cages: C ₂₀ to C ₇₀
journal, October 1992

Zhang, B. L.; Wang, C. Z.; Ho, K. M.
The Journal of Chemical Physics, Vol. 97, Issue 7
DOI: 10.1063/1.463854

Electron spin resonance of the C ₆ , C ₈ , and C ₁ ₀ molecules
journal, March 1988

Van Zee, R. J.; Ferrante, R. F.; Zeringue, K. J.
The Journal of Chemical Physics, Vol. 88, Issue 6
DOI: 10.1063/1.453895

An environment-dependent tight-binding potential for Si
journal, January 1999

Wang, C. Z.; Pan, B. C.; Ho, K. M.
Journal of Physics: Condensed Matter, Vol. 11, Issue 8
DOI: 10.1088/0953-8984/11/8/017

ESR of the C ₆ molecule
journal, May 1987

Van Zee, R. J.; Ferrante, R. F.; Zeringue, K. J.
The Journal of Chemical Physics, Vol. 86, Issue 9
DOI: 10.1063/1.452643

Simplified method for calculating the energy of weakly interacting fragments
journal, February 1985

Harris, J.
Physical Review B, Vol. 31, Issue 4
DOI: 10.1103/PhysRevB.31.1770

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Kresse, G.; Hafner, J.
Physical Review B, Vol. 47, Issue 1, p. 558-561
DOI: 10.1103/PhysRevB.47.558

Pressure-induced structural change of liquid carbon: Ab initio molecular-dynamics simulations
journal, October 2007

Harada, Akiko; Shimojo, Fuyuki; Hoshino, Kozo
Journal of Non-Crystalline Solids, Vol. 353, Issue 32-40
DOI: 10.1016/j.jnoncrysol.2007.04.033

Tight-binding models and density-functional theory
journal, June 1989

Foulkes, W. Matthew C.; Haydock, Roger
Physical Review B, Vol. 39, Issue 17
DOI: 10.1103/PhysRevB.39.12520

The molecular structure of C ₆ : A theoretical investigation
journal, August 1994

Hutter, Jürg; Lüthi, Hans Peter
The Journal of Chemical Physics, Vol. 101, Issue 3
DOI: 10.1063/1.467661

Ab initio molecular dynamics: recent progresses and limitations
journal, October 2002

Kresse, G.
Journal of Non-Crystalline Solids, Vol. 312-314
DOI: 10.1016/S0022-3093(02)01649-6

A self-consistent and environment-dependent Hamiltonian for large-scale simulations of complex nanostructures
journal, November 2009

Yu, Ming; Wu, S. Y.; Jayanthi, C. S.
Physica E: Low-dimensional Systems and Nanostructures, Vol. 42, Issue 1
DOI: 10.1016/j.physe.2009.08.024

Environment-dependent tight-binding potential model
journal, January 1996

Tang, M. S.; Wang, C. Z.; Chan, C. T.
Physical Review B, Vol. 53, Issue 3
DOI: 10.1103/PhysRevB.53.979

Transferability of the Slater-Koster tight-binding scheme from an environment-dependent minimal-basis perspective
journal, November 2005

Lu, W. C.; Wang, C. Z.; Ruedenberg, K.
Physical Review B, Vol. 72, Issue 20
DOI: 10.1103/PhysRevB.72.205123

Structure and Bonding in Carbon Clusters $C_{14}$ to $C_{24}$ : Chains, Rings, Bowls, Plates, and Cages
journal, July 1997

Jones, R. O.; Seifert, G.
Physical Review Letters, Vol. 79, Issue 3
DOI: 10.1103/PhysRevLett.79.443

Generating Transferable Tight-Binding Parameters: Application to Silicon
journal, August 1989

Goodwin, L.; Skinner, A. J.; Pettifor, D. G.
Europhysics Letters (EPL), Vol. 9, Issue 7
DOI: 10.1209/0295-5075/9/7/015

Infrared laser spectroscopy of jet-cooled carbon clusters: Structure of triplet C ₆
journal, July 1993

Hwang, H. J.; Van Orden, A.; Tanaka, K.
Molecular Physics, Vol. 79, Issue 4
DOI: 10.1080/00268979300101611

Tight-Binding Density Functional Theory: An Approximate Kohn−Sham DFT Scheme ^†
journal, July 2007

Seifert, G.
The Journal of Physical Chemistry A, Vol. 111, Issue 26
DOI: 10.1021/jp069056r

Environmental tight-binding modeling of nickel and cobalt clusters
journal, February 2013

McEniry, Eunan J.; Drautz, Ralf; Madsen, Georg K. H.
Journal of Physics: Condensed Matter, Vol. 25, Issue 11
DOI: 10.1088/0953-8984/25/11/115502

Competitive diamond-like and endohedral fullerene structures of Si70
journal, December 2010

Zhao, Li-Zhen; Su, Wan-Sheng; Lu, Wen-Cai
Journal of Computational Chemistry, Vol. 32, Issue 7
DOI: 10.1002/jcc.21708

Similar Records in DOE PAGES and OSTI.GOV collections:

Characterization of three phases of liquid carbon by tight-binding molecular dynamics simulations

Journal Article Cheng, Rong ; Lu, Wen-Cai ; Ho, K. M. ; ... - Physical Chemistry Chemical Physics. PCCP (Print)

In this work, we have performed systematic molecular dynamics simulations to study the structures of liquid carbon at 5000 K with the weight density ranging from 1.4 to 3.5 g cm^–3, using a three-center tight-binding potential of carbon. The simulation results show that the bonding characteristics of the liquid changes predominately from twofold to threefold, and then to fourfold coordination as the density increases. Signals of two structural changes at the densities of about 1.9 and 3.0 g cm^–3 respectively are revealed by the slope changes in the density dependence of structural, electronic and dynamical properties. Our simulation results suggestmore »« less
Cited by 4
https://doi.org/10.1039/d0cp01875a

Full Text Available
Thermodynamic prediction of glass formation tendency, cluster-in-jellium model for metallic glasses, ab initio tight-binding calculations, and new density functional theory development for systems with strong electron correlation

Thesis/Dissertation Yao, Yongxin

Solidification of liquid is a very rich and complicated field, although there is always a famous homogeneous nucleation theory in a standard physics or materials science text book. Depending on the material and processing condition, liquid may solidify to single crystalline, polycrystalline with different texture, quasi-crystalline, amorphous solid or glass (Glass is a kind of amorphous solid in general, which has short-range and medium-range order). Traditional oxide glass may easily be formed since the covalent directional bonded network is apt to be disturbed. In other words, the energy landcape of the oxide glass is so complicated that system need extremelymore »« less
https://doi.org/10.2172/972073

Full Text Available
Modeling Carbon Nanostructures with the Self-Consistent Charge Density-Functional Tight-Binding Method: Vibrational Spectra and Electronic Structure of C₂₈, C₆₀, and C₇₀

Journal Article Witek, Henryk A ; Irle, Stephen ; Zheng, Guishan ; ... - Journal of Chemical Physics, 125(21):Art. No. 214706

The self-consistent charge density-functional tight-binding (SCC-DFTB) method is employed for studying various molecular properties of small fullerenes: C₂₈, C₆₀, and C₇₀. The computed optimized bond distances, vibrational infrared and Raman spectra, vibrational densities of states, and electronic densities of states are compared with experiment (where available) and density functional theory (DFT) calculations using various basis sets. The presented DFT benchmark calculations using the correlation-consistent polarized valence triple zeta (cc-pVTZ) basis set of Dunning are at present the most extensive calculations on harmonic frequencies of these species. Possible limitations of the SCC-DFTB method for the prediction of molecular vibrational and opticalmore »« less
https://doi.org/10.1063/1.2370877
Phase transitions in surface segregation of Pt sub c Ni sub 1 minus c alloys from tight-binding Ising-model calculations

Journal Article Legrand, B ; Treglia, G ; Ducastelle, F - Physical Review, B: Condensed Matter; (USA)

The tight-binding Ising model coupled with a mean-field approximation formulated as an area-preserving map is applied to surface segregation of Pt{sub {ital c}}Ni{sub 1{minus}{ital c}} alloys. It allows us to reproduce the striking experimental data available for the low-index faces and in particular the face-related segregation reversal observed when going from the (111) to the (110) face. Moreover, it predicts some spectacular phase transitions of the concentration profiles as a function of temperature and bulk concentration.
https://doi.org/10.1103/PhysRevB.41.4422
A three-dimensional tight-binding model for trans-polyacetylene

Conference Wang, X ; Campbell, D K ; Lin, H Q ; ...

We develop a three-dimensional (3-D) generalization of the one-dimensional (1-D), tight-binding Su-Schrieffer-Heeger (SSH) model for trans-(CH){sub x}. Importantly, the model faithfully reflects the 3-D character of the band-edge states as found in ab initio Local-Density-Approximation (LDA) calculations but remains simple enough to be analytically solvable for the dimerized ground state. We examine the density of states and the optical absorption predicted within this model, paying special attention to the roles of the transverse coupling and the polarization of the probing field.
Full Text Available

Similar Records

Title: Three-center tight-binding potential model for C and Si

Citation Formats

Tight-binding model with intra-atomic matrix elements journal, March 1994

A transferable tight-binding potential for carbon journal, July 1992

Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme journal, January 1996

Tight-binding total-energy models for silicon and germanium journal, April 1993

Nonorthogonal tight-binding model for germanium journal, August 2002

Absolute surface energies of group-IV semiconductors: Dependence on orientation and reconstruction journal, February 2002

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Isomers of C20. Dramatic effect of gradient corrections in density functional theory journal, November 1993

Appearance of bulk-like motifs in Si, Ge, and Al clusters journal, January 2010

DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method † journal, July 2007

Simplified LCAO Method for the Periodic Potential Problem journal, June 1954

The Slater Koster tight-binding method: a computationally efficient and accurate approach journal, March 2003

Bonding and disorder in liquid silicon journal, November 1989

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Density functional based calculations for Fen (n⩽32) journal, February 2005

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures journal, April 2013

Highly localized quasiatomic minimal basis orbitals for Mo from ab initio calculations journal, November 2007

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties journal, September 1998

Atomic and electronic structure of diamond (111) surfaces II. (2 × 1) and (√3 × √3) reconstructions of the clean and hydrogen-covered three dangling-bond surfaces journal, November 1996

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon journal, May 1995

Empirical tight-binding force model for molecular-dynamics simulation of Si journal, April 1989

Atomic and Electronic Structures of Reconstructed Si(100) Surfaces journal, July 1979

The geometry of small fullerene cages: C 20 to C 70 journal, October 1992

Electron spin resonance of the C 6 , C 8 , and C 1 0 molecules journal, March 1988

An environment-dependent tight-binding potential for Si journal, January 1999

ESR of the C 6 molecule journal, May 1987

Simplified method for calculating the energy of weakly interacting fragments journal, February 1985

Ab initiomolecular dynamics for liquid metals journal, January 1993

Pressure-induced structural change of liquid carbon: Ab initio molecular-dynamics simulations journal, October 2007

Tight-binding models and density-functional theory journal, June 1989

The molecular structure of C 6 : A theoretical investigation journal, August 1994

Ab initio molecular dynamics: recent progresses and limitations journal, October 2002

A self-consistent and environment-dependent Hamiltonian for large-scale simulations of complex nanostructures journal, November 2009

Environment-dependent tight-binding potential model journal, January 1996

Transferability of the Slater-Koster tight-binding scheme from an environment-dependent minimal-basis perspective journal, November 2005

Structure and Bonding in Carbon Clusters C 14 to C 24 : Chains, Rings, Bowls, Plates, and Cages journal, July 1997

Generating Transferable Tight-Binding Parameters: Application to Silicon journal, August 1989

Infrared laser spectroscopy of jet-cooled carbon clusters: Structure of triplet C 6 journal, July 1993

Tight-Binding Density Functional Theory: An Approximate Kohn−Sham DFT Scheme † journal, July 2007

Environmental tight-binding modeling of nickel and cobalt clusters journal, February 2013

Competitive diamond-like and endohedral fullerene structures of Si70 journal, December 2010

Tight-binding model with intra-atomic matrix elements
journal, March 1994

A transferable tight-binding potential for carbon
journal, July 1992

Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme
journal, January 1996

Tight-binding total-energy models for silicon and germanium
journal, April 1993

Nonorthogonal tight-binding model for germanium
journal, August 2002

Absolute surface energies of group-IV semiconductors: Dependence on orientation and reconstruction
journal, February 2002

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Isomers of C20. Dramatic effect of gradient corrections in density functional theory
journal, November 1993

Appearance of bulk-like motifs in Si, Ge, and Al clusters
journal, January 2010

DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method ^†
journal, July 2007

Simplified LCAO Method for the Periodic Potential Problem
journal, June 1954

The Slater Koster tight-binding method: a computationally efficient and accurate approach
journal, March 2003

Bonding and disorder in liquid silicon
journal, November 1989

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Density functional based calculations for Fen (n⩽32)
journal, February 2005

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures
journal, April 2013

Highly localized quasiatomic minimal basis orbitals for Mo from ab initio calculations
journal, November 2007

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
journal, September 1998

Atomic and electronic structure of diamond (111) surfaces II. (2 × 1) and (√3 × √3) reconstructions of the clean and hydrogen-covered three dangling-bond surfaces
journal, November 1996

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon
journal, May 1995

Empirical tight-binding force model for molecular-dynamics simulation of Si
journal, April 1989

Atomic and Electronic Structures of Reconstructed Si(100) Surfaces
journal, July 1979

The geometry of small fullerene cages: C ₂₀ to C ₇₀
journal, October 1992

Electron spin resonance of the C ₆ , C ₈ , and C ₁ ₀ molecules
journal, March 1988

An environment-dependent tight-binding potential for Si
journal, January 1999

ESR of the C ₆ molecule
journal, May 1987

Simplified method for calculating the energy of weakly interacting fragments
journal, February 1985

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Pressure-induced structural change of liquid carbon: Ab initio molecular-dynamics simulations
journal, October 2007

Tight-binding models and density-functional theory
journal, June 1989

The molecular structure of C ₆ : A theoretical investigation
journal, August 1994

Ab initio molecular dynamics: recent progresses and limitations
journal, October 2002

A self-consistent and environment-dependent Hamiltonian for large-scale simulations of complex nanostructures
journal, November 2009

Environment-dependent tight-binding potential model
journal, January 1996

Transferability of the Slater-Koster tight-binding scheme from an environment-dependent minimal-basis perspective
journal, November 2005

Structure and Bonding in Carbon Clusters $C_{14}$ to $C_{24}$ : Chains, Rings, Bowls, Plates, and Cages
journal, July 1997

Generating Transferable Tight-Binding Parameters: Application to Silicon
journal, August 1989

Infrared laser spectroscopy of jet-cooled carbon clusters: Structure of triplet C ₆
journal, July 1993

Tight-Binding Density Functional Theory: An Approximate Kohn−Sham DFT Scheme ^†
journal, July 2007

Environmental tight-binding modeling of nickel and cobalt clusters
journal, February 2013

Competitive diamond-like and endohedral fullerene structures of Si70
journal, December 2010