Ab-initio quantum transport with a basis of unit-cell restricted Bloch functions and the NEGF formalism

机译：从零开始的量子输运，其基础是受限于单元细胞的Bloch函数和NEGF形式主义

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This invited contribution illustrates the theory and application of a first-principle transport methodology employing a basis set obtained directly from the Bloch functions computed with a plane wave (PW) ab-initio solver. We start from a PW density functional theory (DFT) Hamiltonian, use a unitary transformation to real space in the transport direction, and then discuss a basis of Bloch functions enabling a huge reduction of the size of the Hamiltonian blocks and an effective suppression of possible unphysical states. Our methodology enables ab-initio transport simulations with a good computational efficiency, and we here present results for self-consistent simulations of a singlegate monolayer PtSe2 field effect transistor.

机译：这项受邀的贡献说明了第一原理传输方法的理论和应用，该方法采用了直接从用平面波（PW）Ab-initio求解器计算的Bloch函数中获得的基集。我们从PW密度泛函理论（DFT）哈密顿量开始，对传输方向的实际空间使用a变换，然后讨论Bloch函数的基础，该函数可极大地减少哈密顿量的大小并有效地抑制可能的哈密顿量。非物质状态。我们的方法能够以良好的计算效率实现从头开始的传输仿真，在此我们给出单门单层PtSe的自洽仿真的结果 2 场效应晶体管。

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《International Conference on Simulation of Semiconductor Processes and Devices》|2020年|3-6|共4页
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Marco Pala; David Esseni;
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Density functional theory; quantum transport; NEGF; 2D materials;

机译：密度泛函理论;量子输运; NEGF;二维材料;

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专利

1. Unit cell restricted Bloch functions basis for first-principle transport models: Theory and application [J] . M. G. Pala, P. Giannozzi, D. Esseni Physical review . 2020,第4期

机译：单位细胞限制的单位函数为第一原理运输模型：理论与应用
2. Unit cell restricted Bloch functions basis for first-principle transport models: Theory and application [J] . Pala M. G., Giannozzi I. P., Esseni D. Physical review, B . 2020,第4期

机译：单位细胞限制的单位函数为第一原理运输模型：理论与应用
3. Electron transport in all-Heusler Co2CrSi/Cu2CrAl/Co2CrSi device, based on ab-initio NEGF calculations [J] . Mikaeilzadeh L., Pirgholi M., Tavana A. Physica, C. Superconductivity and its applications . 2018,第期

机译：基于AB-Initio Negf计算的All-Heusler Co2crsi / Cu2Crsi装置中的电子传输
4. Quantum ballistic transport in ultra-small silicon channel cylindrical gate-all-around junction less nanowire transistor using NEGF formalism [C] . Md. Mohsinur Rahman Adnan, Md. Samzid Bin Hafiz, Nujhat Tasneem, IEEE International Conference on Electron Devices and Solid-State Circuits . 2016

机译：使用NEGF形式主义的超小硅通道圆柱型全栅无结纳米线晶体管中的量子弹道传输
5. Quantum transport in semiconductor heterostructures using density-matrix and Wigner-function formalisms. [D] . Jonasson, Olafur. 2016

机译：使用密度矩阵和维格纳函数形式主义的半导体异质结构中的量子传输。
6. Single Molecule Analysis of Serotonin Transporter Regulation Using Antagonist-Conjugated Quantum Dots Reveals Restricted p38 MAPK-Dependent Mobilization Underlying Uptake Activation [O] . Jerry C. Chang, Ian D. Tomlinson, Michael R. Warnement, 2012

机译：使用拮抗剂结合的量子点对5-羟色胺转运蛋白调节的单分子分析揭示了受限制的p38 MAPK依赖性动员其是吸收激活的基础。
7. Unit cell restricted Bloch functions basis for first-principle transport models: Theory and application [O] . M. G. Pala, P. Giannozzi, D. Esseni 2020

机译：单位细胞限制的单位函数为第一原理运输模型：理论与应用
8. Numerical algorithms developed for carrier transport in nanoelectronic devices: recursive green functions, NEGF, and multiple sequential scattering [R] . Klimeck, G. 2003

机译：为纳米电子器件中的载流子传输开发的数值算法：递归绿色函数，NEGF和多个连续散射

Ab-initio quantum transport with a basis of unit-cell restricted Bloch functions and the NEGF formalism

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