相关论文: Computational Design of Boron-Free Triangular Mole…

Topological phases usually are unreachable in molecular solids, which are characteristic of weakly dispersed energy bands with a large gap, in contrast to topological materials. In this work, however, we propose that nontrivial electronic…

Laterally coupled quantum dot molecules are studied using exact diagonalization techniques. We examine the two-electron singlet-triplet energy difference as a function of magnetic field strength and investigate the magnetization and vortex…

Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…

We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…

Polar molecules confined in an optical lattice are a versatile platform to explore spin-motion dynamics based on strong, long-range dipolar interactions. The precise tunability of Ising and spin-exchange interactions with both microwave and…

Triplet excited states in organic semiconductor materials and devices are notoriously difficult to detect and study with established spectroscopic methods. Yet, they are a crucial intermediate step in next-generation organic light emitting…

The discovery of molecules with tailored optoelectronic properties such as specific frequency and intensity of absorption or emission is a major challenge in creating next-generation organic light-emitting diodes (OLEDs) and photovoltaics.…

We demonstrate the conversion of cold Cs_{2} molecules initially distributed over several vibrational levels of the lowest triplet state a^{3}\Sigma_{u}^{+} into the singlet ground state X^{1}\Sigma_{g}^{+}. This conversion is realized by a…

The possibility of laser cooling and the presence of closely spaced rovibrational doublets make polyatomic molecules an attractive platform for the $\mathcal{P}$, $\mathcal{T}$-violation searches. We study the spectrum of the lowest…

A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…

Many types of molecular motors have been proposed and synthesized in recent years, displaying different kinds of motion, and fueled by different driving forces such as light, heat, or chemical reactions. We propose a new type of molecular…

The quantum molecule consisting of three quantum dots that forms a triangle with its centers is studied. The electron wave function in the nanosystem is written using the linear combination of orbital quantum wells. The dispersion equation…

Using the complex scaling and the stabilization method combined with the stochastic variational approach, we have shown that there are narrow resonance states in two-dimensional three particle systems of electrons and holes interacting via…

Accurate prediction of adiabatic $0$-$0$ excited-state energies is crucial for modeling molecular photophysical processes. Here, we benchmark computational strategies for evaluating excited-state energies and singlet-triplet gaps obtained…

In nuclear physics, triton and helium-3 nucleus can be understood as three-body hadronic molecules. Analogous to the loosely bound structures for the triton and helium-3 nucleus, whether there is a bound state formed by three hadrons leaves…

We show that several qubits can be integrated in a single magnetic ion, using its internal electronic spin states with energies tuned by a suitably chosen molecular environment. This approach is illustrated with a nearly-isotropic Gd(III)…

We present excitation energies for molecular doublets from a spin-adapted formulation of coupled cluster singles and doubles theory. The entanglement coupled cluster approach represents an unconventional take on the notorious problem of…

The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…

The bound state spectra of the doublet states in three-electron atomic systems are investigated. By using different variational expansions we determine various bound state properties in these systems. Such properties include the…

We propose a quantum computer architecture which is robust against decoherence and scalable. As a qubit, we adopt rotational states of a nonpolar ionic molecule trapped in an ion-trap. It is revealed that the rotational-state qubits are…