Theoretical study of strain-dependent optical absorption in a doped self-assembled InAs/InGaAs/GaAs/AlGaAs quantum dot

• Tarek A. Ameen,
• Hesameddin Ilatikhameneh,
• Archana Tankasala,
• Yuling Hsueh,
• James Charles,
• Jim Fonseca,
• Michael Povolotskyi,
• Jun Oh Kim,
• Sanjay Krishna,
• Monica S. Allen,
• Jeffery W. Allen,
• Rajib Rahman and
• Gerhard Klimeck

Beilstein J. Nanotechnol. 2018, 9, 1075–1084, doi:10.3762/bjnano.9.99

• devices. We also show that for doped quantum dots, many-particle configuration interaction is also critical to accurately capture the optical transitions of the system. The sophisticated models presented in this work reproduce the experimental results for both undoped and doped quantum dot systems. The

• in the diameter, but almost insensitive to the changes in dot height. This behavior is explained by a detailed sensitivity analysis of different factors affecting the optical transition energy. Keywords: anharmonic atomistic strain model; biaxial strain ratio; configuration interaction; optical

• many-particle configuration interaction (CI) calculations for a proper treatment of the optical transitions. The effects of alloy mole fraction of the strain controlling layer and quantum dot dimensions are also discussed. Self-assembled quantum dots have around 10% lattice strain [5]. Atomistic strain

Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions

• Mikkel Strange and
• Kristian S. Thygesen

Beilstein J. Nanotechnol. 2011, 2, 746–754, doi:10.3762/bjnano.2.82

• experimental range, the contact conductance, Gc, is typically overestimated by around an order of magnitude [3][4][5][6][7][8][9][10]. A study based on the many-body configuration interaction method has shown similar β values, but slightly reduced Gc values, as compared to DFT [52]. By comparing DFT and GW

Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces

• David M. Benoit,
• Bruno Madebene,
• Inga Ulusoy,
• Luis Mancera,
• Yohann Scribano and
• Sergey Chulkov

Beilstein J. Nanotechnol. 2011, 2, 427–447, doi:10.3762/bjnano.2.48

• Vibrational Configuration Interaction: The VSCF/VCI approach The vibrational mean field scheme is well adapted if the intermodal coupling potential is very weak. However, in most cases this condition is not fulfilled and the results of the SCF approach need correcting for mode–mode interactions. There are

• techniques such as the Vibrational Coupled Cluster (VCC) [24][25][26], Vibrational Multi-configurational SCF (VMCSCF) [27], Vibrational Mean Field Configuration Interaction (VMFCI [28][29]), Vibrational Configuration Interaction (VCI) [30][31][32] or the MP2-based methods [33][34], to name a few. This last

• ) and the vibrational configuration interaction scheme VCI (variational method). These two methods use the results of a preliminary VSCF calculation to compute the correlation correction. In this section, we will focus on the variational approach. The principal task of this approach is to diagonalise