Calculation of self-energy matrices using complex absorbing potentials in electron transport calculations

Driscoll, Joseph A.; Varga, K.

doi:10.1103/physrevb.78.245118

Cited by 33 publications

(45 citation statements)

References 40 publications

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“…Since the self energy calculated by CAP method is the same as that obtained from the traditional method [26], various Green's functions in the central (physical) region shown in figure 1 should also be the same as that given in Eq. (2).…”

Section: Complex Absorbing Potential (Cap)mentioning

confidence: 99%

“…Within the CAP method (all quantities are labeled with prime), the retarded Green's function of lead α can be defined as [26] …”

Section: Complex Absorbing Potential (Cap)mentioning

confidence: 99%

“…Recently, CAP was employed to study the transport problem of molecular device from first principles [24][25][26][27] using a transmission free CAP [30]. By adding an energy independent CAP in lead regions, the transport problem in a infinite open system can be reduced to that of a finite simulation region.…”

Section: Introductionmentioning

confidence: 99%

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First-principles investigation of transient current of molecular devices by using complex absorbing potential

Zhang¹,

Chen²,

Wang³

2013

2013 IEEE International Conference of Electron Devices and Solid-State Circuits

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Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a step-like pulse from first principles. By combining NEGF-DFT with the complex absorbing potential (CAP), the computational complexity of our formalism (NEGF-DFT-CAP) is proportional to O(N) where N is the number of time steps in the time-dependent transient calculation. Compared with state-of-the-art algorithm of first principles time-dependent calculation that scales with at least N 2 , this order N technique drastically reduces the computational burden making it possible to tackle realistic molecular devices. To ensure the accuracy of our method, we carry out the benchmark calculation compared with exact NEGF-TDDFT formalism and they agree well with each other. As an illustration, we investigate the transient current of molecular device Al-C 3 -Al from first principles.

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Section: Complex Absorbing Potential (Cap)mentioning

confidence: 99%

“…Within the CAP method (all quantities are labeled with prime), the retarded Green's function of lead α can be defined as [26] …”

Section: Complex Absorbing Potential (Cap)mentioning

confidence: 99%

See 1 more Smart Citation

First-principles investigation of transient current of molecular devices by using complex absorbing potential

Zhang¹,

Chen²,

Wang³

2013

2013 IEEE International Conference of Electron Devices and Solid-State Circuits

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“…It was initially proposed to reduce the reflection of electronic wavefunction at the boundary of a finite region [18]. CAP is also used in quantum transport and reaction dynamics calculations [19][20][21][22]. The CAP method is similar to the perfectly matched layer (PML) method which is widely applied in the computational electromagnetics [23].…”

Section: Introductionmentioning

confidence: 99%

“…CAP is an effective way to approximate the infinite environment of a finite system of interests [18][19][20][21][22]. It was initially proposed to reduce the reflection of electronic wavefunction at the boundary of a finite region [18].…”

Section: Introductionmentioning

confidence: 99%

Complex absorbing potential based Lorentzian fitting scheme and time dependent quantum transport

Xie

Kwok

Jiang

et al. 2014

The Journal of Chemical Physics

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Based on the complex absorbing potential (CAP) method, a Lorentzian expansion scheme is developed to express the self-energy. The CAP-based Lorentzian expansion of self-energy is employed to solve efficiently the Liouville-von Neumann equation of one-electron density matrix. The resulting method is applicable for both tight-binding and first-principles models, and is used to simulate the transient currents through graphene nanoribbons and a benzene molecule sandwiched between two carbon-atom-chains.

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The Driven Liouville von Neumann Approach to Electron Dynamics in Open Quantum Systems

Hod

Kronik

2023

Israel Journal of Chemistry

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The driven Liouville von Neumann approach is a method to computationally explore electron dynamics and transport in nanoscale systems. It does so by imposing open boundary conditions on finite atomistic model systems, which drive them out of equilibrium. The approach is compatible with any underlying electronic structure treatment that can be phrased in terms of a single‐particle framework, ranging from simple tight‐binding descriptions to state‐of‐the‐art density functional theory treatments of the interacting system. In this perspective, we motivate the approach, discuss its theoretical foundations, explain its essential elements, overview recent extensions and applications, and present remaining challenges and opportunities.

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Calculation of self-energy matrices using complex absorbing potentials in electron transport calculations

Cited by 33 publications

References 40 publications

First-principles investigation of transient current of molecular devices by using complex absorbing potential

First-principles investigation of transient current of molecular devices by using complex absorbing potential

Complex absorbing potential based Lorentzian fitting scheme and time dependent quantum transport

The Driven Liouville von Neumann Approach to Electron Dynamics in Open Quantum Systems

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