相关论文: Computational Design of Boron-Free Triangular Mole…
Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed…
The use of floating bipolar electrodes in copper electro-winning cells represents an emerging technology that promises economic and operational impacts. This article presents a computational tool designed for the simulation and analysis of…
The nature and extent of the spin-entanglement in the triplet-triplet biexciton with total spin zero in correlated-electron $\pi$-conjugated systems continues to be an enigma. Differences in the ultrafast transient absorption spectra of…
There is longstanding fundamental interest in 6-fold coordinated $d^6$ ($t_{2g}^6$) transition metal complexes such as [Ru(bpy)$_3$]$^{2+}$ and Ir(ppy)$_3$, particularly their phosphorescence. This interest has increased with the growing…
We present a protocol for computing core-ionisation energies for molecules, which is essential for reproducing X-Ray photoelectron spectroscopy experiments. The electronic structure of both the ground state and the core-ionised states are…
The synthesis and design of organic biradicals with tunable singlet-triplet gaps has become the subject of significant research interest, owing to their possible photochemical applications and use in the development of molecular switches…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from…
The tight-binding model is closely associated with the modified random-phase approximation to thoroughly explore the electron-electron interactions in trilayer AB-stacked graphene. The intralayer and interlayer atomic/Coulomb interactions…
We study the magnetic field induced singlet/triplet transition for two electrons in vertically coupled quantum dots by exact diagonalization of the Coulomb interaction. We identify the different mechanisms occurring in the transition,…
A method is proposed for the optical rotation of the spin of an electron in a quantum dot using excited trion states to implement operations up to two orders of magnitude faster than those of most existing proposals. Key ingredients are the…
Molecular spin systems based on photoexcited triplet pairs formed via singlet fission (SF) are attractive as carriers of quantum information because of their potentially pure and controllable spin polarization, but developing systems that…
Studying the excited states of doublets is challenging for their typically multiconfigurational character. We employ light-scanning-tunneling microscopy (light-STM) to investigate photon-induced currents on a single open-shell PTCDA anion…
In this work, trions in two-dimensional (2D) space are studied by variational method with trial wavefunctions being constructed by linear combinations of 2D slater-type orbitals (STOs). Via this method, trion energy levels and wavefunctions…
Energy spectra, spin configurations, and entanglement characteristics of a system of four electrons in lateral double quantum dots are investigated using exact diagonalization (EXD), as a function of interdot separation, applied magnetic…
Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are…
A two-dimensional arrangement of quantum dots with finite inter-dot tunnel coupling provides a promising platform for studying complicated spin correlations as well as for constructing large-scale quantum computers. Here, we fabricate a…
The triplet harvesting is a main challenge in organic light-emitting devices (OLEDs), due to the radiative decay of triplet is spin-forbidden. Here, we designed and synthesized two D-A type molecules, TPA-TAZ and TCP. The OLEDs based on…
A novel Gaussian-Sinc mixed basis set for the calculation of the one-electron electronic structure within a uniform magnetic field in three dimensions is presented. The one-electron system is used to demonstrate the utility of this new…
We report polarized photoluminescence excitation spectroscopy of the negative trion in single charge tunable InAs/GaAs quantum dots. The spectrum exhibits a p-shell resonance with polarized fine structure arising from the direct excitation…
We present a theoretical study of a four-electron four-quantum-dot system based on molecular orbital methods, which hosts a pair of singlet-triplet spin qubits. We explicitly take into account of the admixture of electron wave functions in…