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

InteGriTy is a software package that performs topological analysis following AIM approach on electron densities given on 3D grids. Use of tricubic interpolation is made to get the density, its gradient and hessian matrix at any required…

Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the…

Numerically minimizing a continuous free-energy functional which yields several modulated phases, we obtain the order-parameter profiles and interfacial free energies of symmetric and non-symmetric tilt boundaries within the lamellar phase,…

II-VI and III-V tetrahedral semiconductors have significant potential for novel optoelectronic applications. In the present work, some of the optical and electronic properties of these groups of semiconductors have been studied using a…

Motivated by the direct observation of electronic phase separation in first-order Mott transitions, we model the interface between the thermodynamically coexisting metal and Mott insulator. We show how to model the required slab geometry…

Photogenerated excitonic ensembles confined in coupled GaAs quantum wells are probed by a complementary approach of emission spectroscopy and resonant inelastic light scattering. Lateral electrostatic trap geometries are used to create…

We show that ordered monolayers of organic molecules stabilized by hydrogen bonding on the surface of exfoliated few-layer hexagonal boron nitride (hBN) flakes may be incorporated into van der Waals heterostructures with integral few-layer…

Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…

By going beyond Hubbard Hamiltonian we reflected correlation effects accurately in the wavefunctions of H2. Using ab initio e-e interaction parameters resulted maximally entangled ground and third excited states. We assigned this maximally…

We demonstrate to image asymmetric molecular orbitals via high-order harmonic generation in a one-color inhomogeneous field. Due to the broken inversion symmetry of the inhomogeneous field in space, the returning electrons with energy in a…

Trapped-ion quantum computing requires precise optical control for individual qubit manipulation. However, conventional free-space optics face challenges in alignment stability and scalability as the number of qubits increases. Integrated…

We present a simple interpolation formula using dimensional limits $D=1$ and $D=\infty$ to obtain the $D=3$ ground-state energies of atoms and molecules. For atoms, these limits are linked by first-order perturbation terms of…

Nuclear binding energies and two-neutron separation energies are analyzed starting from the liquid-drop model and the nuclear shell model in order to describe the global trends of the above observables. We subsequently concentrate on the…

In proposals for quantum computers using arrays of trapped ultracold polar molecules as qubits, a strong external field with appreciable gradient is imposed in order to prevent quenching of the dipole moments by rotation and to distinguish…

We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of duplicates in the generated structures. Compared to existing…

We studied a vertical ``quantum dot molecule'', where one of the dots is occupied with electrons and the other with holes. We find that different phases occur in the ground state, depending on the carrier density and the interdot distance.…

Proposals for quantum computing using rotational states of polar molecules as qubits have previously considered only diatomic molecules. For these the Stark effect is second-order, so a sizable external electric field is required to produce…

The tunability of binding energies is explored by modulating a finite dielectric slab width in a planar, three dielectric system. After verifying the equivalence of the field method and method of images, three different configurations are…

We analyze theoretically and experimentally the electronic structure and charging diagram of three coupled lateral quantum dots filled with electrons. Using the Hubbard model and real-space exact diagonalization techniques we show that the…

Frustrated triangular molecular magnets (MMs) with anti-ferromagnetic ground states (GS) are an important class of magnetic systems with potential applications in quantum information processing. The two-fold degenerate GS of these…