相关论文: Computational Design of Boron-Free Triangular Mole…
Frustrated triangular molecular magnets are a very important class of magnetic molecules since the absence of inversion symmetry allows an external electric field to couple directly with the spin chirality that characterizes their ground…
This study explores the electronic structure of the CH$_2$ molecule, modeled as a (6e, 23o) system using a 52-qubit quantum experiment, which is relevant for interstellar and combustion chemistry. We focused on calculating the dissociation…
We explore the electroluminescence efficiency for a quantum mechanical model of a large number of molecular emitters embedded in an optical microcavity. We characterize the circumstances under which a microcavity enhances harvesting of…
Atomistic electronic structure calculations are performed to study the coherent inter-dot couplings of the electronic states in a single InGaAs quantum dot molecule. The experimentally observed excitonic spectrum [12] is quantitatively…
We propose a quantum computation architecture of double-dot molecules, where the qubit is encoded in the molecule two-electron spin states. By arranging the two dots inside each molecule perpendicular to the qubit scaling line, the…
Detecting the internal state of polar molecules is a substantial challenge when standard techniques such as resonance-enhanced multi photon ionization (REMPI) or laser-induced fluorescense (LIF) do not work. As this is the case for most…
In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on (metallic) surfaces. By measuring the angular distribution of…
The structure of the low-energy electronic states in layered cobaltates is considered starting from the Mott insulating limit. We argue that the coherent part of the wave-functions and the Fermi-surface topology at low doping are strongly…
The magnetic field dependence of the electronic properties of \textit{real} single vertical quantum dots in circular and rectangular mesas is investigated within a full three-dimensional multiscale self-consistent approach without any {\it…
Iridium oxides (iridates) provide a good platform to study the delicate interplay between spin-orbit coupling (SOC) interactions, electron correlation effects, Hund's coupling and lattice degree of freedom. However, overwhelming…
Molecular systems can exhibit a complex, chemically tailorable inner structure which allows for targeting of specific mechanical, electronic and optical properties. At the single-molecule level, two major complementary ways to explore these…
We obtain the electronic states and structures of two-dimensional cobalt oxides, Na$_{x}$CoO$_{2}$ (x=0, 0.35, 0.5 and 0.75) by utilizing the full-potential linear muffin-tin orbitals (FP-LMTO) methods, from which some essential electronic…
We investigate polyatomic ultralong-range Rydberg molecules consisting of three ground state atoms bound to a Rydberg atom via $s$- and $p$-wave interactions. By employing the finite basis set representation of the unperturbed Rydberg…
The electronic structure of the ICl+ molecular ion is investigated by using high-level multireference configuration interaction (MRCI) method. To improve computational accuracy, Davidson corrections, spin-orbit coupling (SOC), and…
Single layer core/shell structures consisting of graphene as core and hexagonal boron nitride as shell are studied using first-principles plane wave method within density functional theory. Electronic energy level structure is analysed as a…
A theoretical framework is presented for the computation of rovibrational polaritonic states of a molecule in a lossless infrared (IR) microcavity. In the proposed approach the quantum treatment of the rotational and vibrational motion of…
Three simple $7-, (7+3)-, 10-$parametric trial functions for the ${\rm H}_3^+$ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among…
The existence of the molecular ion $H_3^{++}$ in a magnetic field in a triangular configuration is revised. Variational method with an optimization of the form of the vector potential (gauge fixing) is used. It is shown that in the range of…
Organic solar cells (OSCs) have recently shown a rapid improvement in their performance, bringing power conversion efficiencies (PCEs) closer to the point where commercial applications of the technology become viable. However, the low…
We present a theory of electronic properties of gated triangular graphene quantum dots with zigzag edges as a function of size and carrier density. We focus on electronic correlations, spin and geometrical effects using a combination of…