Related papers: Electronic structure of semiconductor nanostructur…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
We have performed a detailed exploration of the energy landscape for configurations of points on the sphere, interacting via the logarithmic potential, and corresponding to local minima of the total energy, up to $N = 160$. The growth of…
Conformational effect on electronic localization is critically investigated for the first time considering a double-stranded helical geometry (DSHG) subjected to an electric field. In the presence of electric field the DSHG behaves like a…
We present here a formulation of the electronic ground-state energy in terms of the second order reduced density matrix, using a duality argument. It is shown that the computation of the ground-state energy reduces to the search of the…
A new method for predicting core level binding energies (CLBEs) is developed by both localizing the core-level states and describing the screening effect. CLBEs contain important information about the electronic structure, elemental…
In the case of a large class of static spherically symmetric black hole solutions in higher order modified gravity models, an expression for the associated energy is proposed and identified as a quantity proportional to the constant of…
We present a complete prescription for the numerical calculation of surface Green's functions and self-energies of semi-infinite quasi-onedimensional systems. Our work extends the results of Sanvito et al. [1] generating a robust algorithm…
Nowadays, the coupling of electronic structure and machine learning techniques serves as a powerful tool to predict chemical and physical properties of a broad range of systems. With the aim of improving the accuracy of predictions, a large…
The interplay between clustering and exchange coupling in magnetic semiconductors for the prototype (Ga_{1-x},Mn_x)As with manganese concentrations x of 1/16 and 1/32 in the interesting experimental range is investigated. For x ~ 6 %, when…
Electronic properties of III-V semiconductor alloys are examined using first principles with the focus on the spatial localization of electronic states. We compare localization at the band edges due to various isovalent impurities in a host…
The algebraic approach to black hole quantization requires the horizon area eigenvalues to be equally spaced. As shown previously, for a neutral non-rotating black hole, such eigenvalues must be $2^{n}$-fold degenerate if one constructs the…
The localization behavior of noninteracting two-dimensional electrons in a random potential and strong magnetic field is of fundamental interest for the physics of the quantum Hall effect. In order to understand the emergence of power-law…
We present a new perturbation theory for quantum mechanical energy eigenstates when the potential equals the sum of two localized, but not necessarily weak potentials $V_{1}(\vec{r})$ and $V_{2}(\vec{r})$, with the distance $L$ between the…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
We present the meta-VQE, an algorithm capable to learn the ground state energy profile of a parametrized Hamiltonian. By training the meta-VQE with a few data points, it delivers an initial circuit parametrization that can be used to…
By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is…
The localization of two interacting electrons in a coupled-quantum-dots semiconductor structure is demonstrated through numerical calculations of the time evolution of the two-electron wave function including the Coulomb interaction between…
The non-relativistic interacting electron gas in an external field of positively charged massive cores is dealt with in the scheme of second quantization. Ladder operators that change between stationary states of contiguous energy…
We implement a bottom-up multiscale approach for the modeling of defect localization in $C_{6n^2}H_{6n}$ islands, i.e. graphene quantum dots with a hexagonal symmetry, by means of density functional and semiempirical approaches. Using the…
In this paper, we propose new Metropolis-Hastings and simulated annealing algorithms on finite state space via modifying the energy landscape. The core idea of landscape modification rests on introducing a parameter $c$, in which the…