A new semiempirical electronic structure and total energy calculation method for solids and large molecules

Khakimov, Z. M.

doi:10.1016/0927-0256(94)90156-2

Cited by 14 publications

(20 citation statements)

References 19 publications

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“…Reliability of this method has been confirmed [17][18][19][20][21][22] for a number of defect state problems in silicon (calculations of effective negative-correlation energy of vacancy and H, electron-enhanced self-interstitial migration, kick-out defect creation reaction, etc.) using hydrogen-saturated clusters as models of bulk silicon.…”

Section: Simulation Approach and Its Assessmentmentioning

confidence: 95%

“…For other details of the self-consistent electronic structure and total energy calculation method see Ref. [17].…”

Section: Simulation Approach and Its Assessmentmentioning

confidence: 99%

“…In the present molecular dynamics simulations forces acting on atoms are calculated using the following total energy expression [17]:…”

Section: Simulation Approach and Its Assessmentmentioning

confidence: 99%

“…The simulation approach is the combination of classic molecular dynamics (MD) approach [16] and the selfconsistent tight-binding method [17].…”

Section: Introduction Hmentioning

confidence: 99%

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Tight‐binding molecular dynamics simulation of SiH bond dissociation in silicon clusters

Khakimov

Umarova

Sulaymonov

et al. 2003

Int J of Quantum Chemistry

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ABSTRACT:New model of SiOH bond dissociation is proposed and tested in the cluster Si 10 H 16 by the simulation approach that combines classic molecular dynamics method and the self-consistent tight-binding electronic and total energy calculation one. It is shown that the monohydride SiOH bond is unstable with respect to silicon dangling bond and bend-bridge SiOHOSi bond formation when this cluster traps the single positive charge and that hydrogen migrates through a path involving rather rotation around the SiOSi bond than the center of this bond (the bond-centered position). These results can be useful for understanding hydrogen-related phenomena at surfaces, interfaces, and internal voids of various hydrogenated silicon systems: electronic devices, silicon solar cells, and nanocrystalline and porous silicon.

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Section: Simulation Approach and Its Assessmentmentioning

confidence: 95%

“…For other details of the self-consistent electronic structure and total energy calculation method see Ref. [17].…”

Section: Simulation Approach and Its Assessmentmentioning

confidence: 99%

“…In the present molecular dynamics simulations forces acting on atoms are calculated using the following total energy expression [17]:…”

Section: Simulation Approach and Its Assessmentmentioning

confidence: 99%

“…The simulation approach is the combination of classic molecular dynamics (MD) approach [16] and the selfconsistent tight-binding method [17].…”

Section: Introduction Hmentioning

confidence: 99%

See 2 more Smart Citations

Tight‐binding molecular dynamics simulation of SiH bond dissociation in silicon clusters

Khakimov

Umarova

Sulaymonov

et al. 2003

Int J of Quantum Chemistry

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show abstract

“…This functional, introduced originally by Chadi [1] for simplified estimation of relaxation of silicon surface, is now widely accepted and most authors use and modify it without care about physical meaning of its terms. This work highlights the principal differences between conventional TB methods and a nonconventional tight-binding (NTB) method [2], which is based on more correct total energy functional with four easily interpretable energy terms that are initially defined in terms of individual characteristics of chemical elements: Slater exponents and energy of atomic orbitals (AO). Then the results of the application of NTB with improved parameterization [3] for silicon clusters will be presented, demonstrating the potential of tight-binding methods as a quantitative, predictive tool, provided they are based on an accurate total energy functional and exploit properly the individual properties of chemical elements, accounting for both intra-and inter-atomic charge redistributions.…”

Section: Introductionmentioning

confidence: 99%

Non-conventional tight-binding method for simulation of atomic clusters and solids

Khakimov

2006

J. Phys.: Conf. Ser.

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IntroductionThe tight-binding (TB) model has become a popular and convenient tool for total energy calculations and molecular dynamics simulations of complex systems. It offers a reasonable compromise between classical interaction potentials and ab initio electronic structure calculation methods, being rather close in efficiency to the former due to strong simplifications in the electronic structure calculations. In the last two decades much attention has been paid to development of different TB models. Now one can find successful applications of TB in physics, chemistry and biology. In spite of this, conventional TB models are not accurate enough yet to relay on them in the case of complex systems and unknown structures, particularly for the rich variety of possible nanostructures where the environment of the atoms is intermediate between the molecular and bulk environments. Development of conventional TB total energy calculation models has been mostly driven by the desire to have the simplest electronic structure based computational approach possible, while accuracy and transferability problems have been addressed by increasing the complexity of analytical formulas for terms of the TB total energy functional, as well as by increasing the number of fitting parameters and reference systems. This functional, introduced originally by Chadi [1] for simplified estimation of relaxation of silicon surface, is now widely accepted and most authors use and modify it without care about physical meaning of its terms. This work highlights the principal differences between conventional TB methods and a nonconventional tight-binding (NTB) method [2], which is based on more correct total energy functional with four easily interpretable energy terms that are initially defined in terms of individual characteristics of chemical elements: Slater exponents and energy of atomic orbitals (AO). Then the results of the application of NTB with improved parameterization [3] for silicon clusters will be presented, demonstrating the potential of tight-binding methods as a quantitative, predictive tool, provided they are based on an accurate total energy functional and exploit properly the individual properties of chemical elements, accounting for both intra-and inter-atomic charge redistributions.

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The Nature of A Photoinduced Metastable State in α-Si:H

Umarova¹,

Khakimov²

1997

Computer Modelling of Electronic and Atomic Processes in Solids

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A new semiempirical electronic structure and total energy calculation method for solids and large molecules

Cited by 14 publications

References 19 publications

Tight‐binding molecular dynamics simulation of SiH bond dissociation in silicon clusters

Tight‐binding molecular dynamics simulation of SiH bond dissociation in silicon clusters

Non-conventional tight-binding method for simulation of atomic clusters and solids

The Nature of A Photoinduced Metastable State in α-Si:H

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