scholarly journals Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene

2018 ◽  
Vol 97 (20) ◽  
Author(s):  
Subhayan Roychoudhury ◽  
David D. O'Regan ◽  
Stefano Sanvito
Keyword(s):  
Wannier Function

Generalized Wannier function method for photonic crystals

2000 ◽  
Vol 61 (7) ◽  
pp. 4381-4384 ◽  
Author(s):  
J. P. Albert ◽  
C. Jouanin ◽  
D. Cassagne ◽  
D. Bertho
Keyword(s):  
Photonic Crystals ◽  
Function Method ◽  
Wannier Function

scholarly journals Effective Hamiltonians and Wavefunctions for Electrons in Deformed Crystals

1983 ◽  
Vol 36 (3) ◽  
pp. 321 ◽  
Author(s):  
RA Brown
Keyword(s):  
Hilbert Space ◽  
Probability Density ◽  
Physical Interpretation ◽  
Wannier Function ◽  
Deformation Potential ◽  
Effective Hamiltonian ◽  
Wannier Functions ◽  
Modulating Functions ◽  
Strain Dependent ◽  
Effective Hamiltonians

An effective Hamiltonian for electrons in in homogeneously deformed crystals is derived by expanding the wavefunction in terms of Wannier functions of the homogeneously deformed crystal. The physical interpretation of the modulating functions which determine the amplitude of each Wannier function in the expansion, and which are governed by the effective Hamiltonian, is investigated. This leads to strain-dependent expressions for the probability density and current, averaged over the fluctuations within each unit cell. The operators which represent, in the Hilbert space of the . modulating functions, similarly averaged physical observables are introduced and explicit straindependent expressions for the velocity and momentum operators are obtained. Applications of the theory are foreshadowed and its relationship to previous deformation-potential theories is examined.

scholarly journals Localized Wannier function based tight-binding models for two-dimensional allotropes of bismuth

2021 ◽  
Author(s):  
Qile Li ◽  
Jackson S Smith ◽  
Yuefeng Yin ◽  
Chutian Wang ◽  
Mykhailo V Klymenko ◽  
...  
Keyword(s):  
Tight Binding ◽  
Wannier Function ◽  
Two Dimensional ◽  
Binding Models
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