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Construction of maximally localized wannier functions

Frontiers of physics 2017年第5期12卷 51-55页

作者： Junbo Zhu Zhu Chen Biao Wu International Center for Quantum Materials School of Physics Peking University Beijing 100871 China Institute of Applied Physics and Computational Mathematics Beijing 100088 China Collaborative Innovation Center of Quantum Matter Beijing 100871 China Wilczek Quantum Center College of Science Zhejiang University of Technology Hangzhou 310014 China Synergetic Innovation Center for Quantum Effects and Applications （SICQEA） Hunan Normal University Changsha 410081 China

We present a general method for constructing maximally localized wannier functions. It consists of three steps：（i） picking a localized trial wave function, （ii） performing a full band projection, and （iii） orthonormalizing with the LSwdin method. Our method is capable of producing maximally localized wannier functions without further minimization, and it can be applied straightforwardly to random potentials without using supercells. The effectiveness of our method is demonstrated for both simple bands and composite bands.

关键词： wannier function random potential~ cold atomic gases

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Electronic Transport Calculations Using Maximally-Localized wannier functions

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Communications in Theoretical Physics 2011年第1期55卷 158-170页

作者：王能平 Physics Department Ningbo University

I present a method to calculate the ballistic transport properties of atomic-scale structures under *** electronic structure of the system is calculated using the Kohn-Sham scheme of density functional theory(DFT).The DFT eigenvectors are then transformed into a set of maximally localized wannier functions(MLWFs)[*** ***,***.B 56(1997)12847].The MLWFs are used as a minimal basis set to obtain theHamitonian matrices of the scattering region and the adjacent leads,which are needed for transport calculation using thenonequilibrium Green’s function *** coupling of the scattering region to the semi-infinite leads is describedby the self-energies of the *** the nonequilibrium Green’s function method,one calculates self-consistently thecharge distribution of the system under bias and evaluates the transmission and current through the *** solve thePoisson equation within the scheme of MLWFs I introduce a computationally efficient *** method is appliedto a molecular hydrogen contact in two transition metal monatomic wires(Cu and Pt).It is found that for Pt the Ⅰ-Ⅴcharacteristics is approximately linear dependence,however,for Cu the I-V characteristics manifests a linear dependenceat low bias voltages and exhibits apparent nonlinearity at higher bias voltages.I have also calculated the transmission inthe zero bias voltage limit for a singie CO molecule adsorbed on Cu and Pt monatomic *** a chemicai scissoreffect occurs for the Cu monatomic wire with an adsorbed CO molecule,it is absent for the Pt monatomic wire due tothe contribution of d-orbitals at the Fermi energy.

关键词： ballistic transport nonequilibrium Green’s function density functional theory wannier function

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