Transparent boundary conditions for time-dependent electron transport in the -matrix method with applications to nanostructured interfaces

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• 作者：G.A. Nemnes^a ; ^b ; ^{nemnes@solid.fizica.unibuc.ro" class="auth_mail" title="E-mail the corresponding author} ; Alexandra Palici^a ; A. Manolescu^c
• 关键词：Transparent boundary conditions ; Electron transport ; Time-dependent Schrö ; dinger equation ; Scattering formalism ; Nanostructured interface
• 刊名：Computer Physics Communications
• 出版年：2016
• 出版时间：November 2016
• 年：2016
• 卷：208
• 期：Complete
• 页码：109-116
• 全文大小：1690 K

文摘

Transparent boundary conditions for the time-dependent Schrödinger equation are implemented using the class="mathmlsrc">class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S0010465516302375&_mathId=si39.gif&_user=111111111&_pii=S0010465516302375&_rdoc=1&_issn=00104655&md5=6f7121c49084fbec027db63877837cc4" title="Click to view the MathML source">Rclass="mathContainer hidden">class="mathCode">$R$-matrix method. The employed scattering formalism is suitable for describing open quantum systems and provides the framework for the time-dependent coherent transport. Transmission and reflection of wave functions at the edges of a finite quantum system are essential for an accurate and efficient description of the time-dependent processes on large time scales. We detail the computational method and point out the numerical advantages stemming from the open system approach based on the class="mathmlsrc">class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S0010465516302375&_mathId=si39.gif&_user=111111111&_pii=S0010465516302375&_rdoc=1&_issn=00104655&md5=6f7121c49084fbec027db63877837cc4" title="Click to view the MathML source">Rclass="mathContainer hidden">class="mathCode">$R$-matrix formalism. The approach is used here to describe time-dependent transport across nanostructured interfaces relevant for photovoltaic applications.