Ab Initio complex absorbing potentials

被引：0

作者：

Henderson, Thomas M. ^{[1
]}

Fagas, Giorgos ^{[1
]}

Hyde, Eoin ^{[1
]}

Greer, James C. ^{[1
]}

机构：

[1] Natl Univ Ireland Univ Coll Cork, Tyndall Natl Inst, Cork, Ireland

来源：

RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B | 2006年 / 7A-B卷

关键词：

quantum transport; resonance; complex potential; self-energy;

D O I：

暂无

中图分类号：

O29 [应用数学];

学科分类号：

070104 ;

摘要：

Empirical complex potentials are often used to model interactions between bound states and continua. These interactions can also be modeled by the self-energy. We discuss the relation between complex potentials and the self-energy, using the latter to construct a non-local, ab initio complex potential, We apply our scheme to studying transmission in an atomic chain, obtaining excellent agreement with the exact result.

引用

页码：199 / 202

页数：4

共 50 条

[31] Slave mode expansion for obtaining ab initio interatomic potentials
Ai, Xinyuan
Chen, Yue
Marianetti, Chris A.
PHYSICAL REVIEW B, 2014, 90 (01):
[32] PERIODIC AB-INITIO DETERMINATION OF INTERATOMIC POTENTIALS FOR ALUMINA
GALE, JD
CATLOW, CRA
MACKRODT, WC
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 1992, 1 (01) : 73 - 81
[33] Ab initio calculation of the pair potentials of MgB2
Tanaka, J.
PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS, 2007, 463 : 194 - 197
[34] Spectroscopy and Scattering Studies Using Interpolated Ab Initio Potentials
Quintas-Sanchez, Ernesto
Dawes, Richard
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 72, 2021, 72 (72): : 399 - 421
[35] Ab initio quantum chemical calculation of the pair potentials of superconductors
Tanaka, Jiro
PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS, 2006, 445 : 150 - 153
[36] Effective potentials for quasicrystals from ab-initio data
Brommer, P
Gähler, F
PHILOSOPHICAL MAGAZINE, 2006, 86 (6-8) : 753 - 758
[37] Ab Initio Calculation of the Deformation Potentials for Intervalley Phonons in Silicon
Obukhov, S. V.
Tyuterev, V. G.
PHYSICS OF THE SOLID STATE, 2009, 51 (06) : 1110 - 1113
[38] Ab Initio Study on the Conformation and Molecular Electrostatic Potentials of the Acetylcholine
Wang Yibo
Shi Hongyun
ACTA PHYSICO-CHIMICA SINICA, 1996, 12 (06) : 518 - 522
[39] Ab initio Studies of Ionization Potentials of Hydrated Hydroxide and Hydronium
Swartz, Charles W.
Wu, Xifan
PHYSICAL REVIEW LETTERS, 2013, 111 (08)
[40] AIPAR: ab initio parametrization of intermolecular potentials for computer simulations
Marcelo Z Hernandes
Ricardo L Longo
Journal of Molecular Modeling , 2005, 11 : 61 - 68

← 1 2 3 4 5 →