相关论文: Electronic Energy Singularities of Weakly H-bonded…

We study by molecular dynamics the structural properties of single layer h-BN in comparison to graphene. We show that the Tersoff bond order potential developed for BN by Albe, Moller and Heinig gives a thermally stable hexagonal single…

We embark on a quest to identify small molecules in the chemical space that can potentially violate Hund's rule. Utilizing twelve TDDFT approximations and the ADC(2) many-body method, we report the energies of S$_1$ and T$_1$ excited states…

Path-integral molecular dynamics simulations and electronic structure-based energy decomposition analysis (EDA) are employed to connect hydrogen bond (H-bond) strength, its asymmetry, and the total delocalization energy at the water/air…

In this work, we performed tight binding calculations of the electronic structure of III-V semiconductors compounds and their alloys based on the Extended H\"uckel Theory (EHT), where the H\"uckel parameters for the binary compounds were…

Strongly correlated fractional quantum Hall liquids support fractional excitations, which can be understood in terms of adiabatic flux insertion arguments. A second route to fractionalization is through the coupling of weakly interacting…

The work presents the detailed analysis of the water dimer properties. Their parameters are investigated on the basis of a multipole interaction potential extended up to the quadrupole--quadrupole and dipole--octupole terms. All main…

We carried out numerical calculations by an extended-Hueckel program in order to check the analytical results reported in the preceding Part I and Part II. We typically consider alkali halide clusters composed of some tens of constituent…

We perform density functional theory calculations on a series of armchair and zigzag nanotubes of diameters less than 1nm using the all-electron Full-Potential(-Linearised)-Augmented-Plane-Wave (FPLAPW) method. Emphasis is laid on the…

Analytic second derivatives of electrostatic embedding (EE) quantum mechanics/molecular mechanics (QM/MM) energy are important for performing vibrational analysis and simulating vibrational spectra of quantum systems interacting with an…

The present study explores electronic and structural properties, ionization potential (IP), electron affinity (EA), polarizability ({\alpha}), chemical potential (\mu), hardness ({\eta}), softness (S), band gap ({\Delta}E(HOMO-LUMO)) and…

We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…

Dielectric breakdown has historically been of great interest from the perspectives of fundamental physics and electrical reliability. However, to date, the anisotropy in the dielectric breakdown has not been discussed. Here, we report an…

We present a systematic study of the energy levels of twisted bilayer graphene (tBLG) quantum dots (QD) and rings (QR) under an external perpendicular magnetic field. The confinement structures are modeled by a circular dot-like- and…

We consider the theory of gravitational quasi-normal modes for general linear perturbations of AdS4 black holes. Special emphasis is placed on the effective Schrodinger problems for axial and polar perturbations that realize supersymmetric…

We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a…

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…

The methodology based on the association of the Variational Method with Supersymmetric Quantum Mechanics is used to evaluate the energy states of the confined hydrogen atom.

The binding of clusters of metal nanoparticles is partly electrostatic. We address difficulties in calculating the electrostatic energy when high charging energies limit the total charge to a single quantum, entailing unequal potentials on…

A new approach to prove the one-dimensional Cauchy problem's weakly discontinuous solutions for hyperbolic PDEs are on the characteristics is discussed in this paper. To do so, I use wavelet singularity detection methods or WTMM [1] based…

In using the fully relativistic versions of the Embedded Cluster and Screened Korringa-Kohn-Rostoker methods for semi-infinite systems the magnetic properties of single adatoms of Fe and Co on Ir(111) and Pt(111) are studied. It is found…