相关论文: Electronic structure of semiconductor nanostructur…
Neural network quantum states are a promising tool to analyze complex quantum systems given their representative power. It can however be difficult to optimize efficiently and effectively the parameters of this type of ansatz. Here we…
The self-consistent procedure in electronic structure calculations is revisited using a highly efficient and robust algorithm for solving the non-linear eigenvector problem i.e. H({{\psi}}){\psi} = E{\psi}. This new scheme is derived from a…
We present a novel technique by which highly-segmented electrostatic configurations can be solved. The Robin Hood method is a matrix-inversion algorithm optimized for solving high density boundary element method (BEM) problems. We…
We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…
The physical principles are studied for the optimal design of a quantum multiwell heterostructure working as an electrostatic energy storage device. We performed the search for an optimal multiwell trapping potential for electrons that…
A conceptually appealing and computationally economical course-grained molecular-orbital (MO) theory for extended quasi-linear molecular heterostructures is presented. The formalism, which is based on a straightforward adaptation, by…
Emergent modified gravity provides a covariant framework for holonomy effects in models of loop quantum gravity with consistent black hole solutions coupled to a scalar field. Several independent studies of the Hawking thermal distribution…
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…
We demonstrate the onset of strong on-site localization in a one-dimensional many-particle system. The localization is obtained by constructing, in an explicit form, a bounded sequence of on-site energies that eliminates resonant hopping…
It has been shown that the presence of a metal plate near a double quantum well with spatially separated electron and hole layers may lead to a drastic reconstruction of the system state with the formation of stable charged complexes of…
In van der Waals heterostructures of two-dimensional transition-metal dichalcogenides (2D TMDCs) electron and hole states are spatially localized in different layers forming long-lived interlayer excitons. Here, we have investigated, from…
Numerical homogenization aims to efficiently and accurately approximate the solution space of an elliptic partial differential operator with arbitrarily rough coefficients in a $d$-dimensional domain. The application of the inverse operator…
In this paper, based on the weak form of the Hamiltonian formulation of the regularized long-wave equation and a novel approach of transforming the original Hamiltonian energy into a quadratic functional, a fully implicit and three…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
The electronic structure near a single classical magnetic impurity in a superconductor is determined using a fully self-consistent Koster-Slater algorithm. Localized excited states are found within the energy gap which are half electron and…
Blending of semiconductors for controlling the energy levels (band structure engineering) is an important technique, in particular, for optoelectronic applications. The underlying physics is the delocalized Bloch states, which average over…
We present a novel ground-state energy estimation algorithm that is robust under global depolarizing error channels. Building upon the recently developed Quantum Exponential Least Squares (QCELS) algorithm, our new approach incorporates…
For decades, it was unknown how electron bifurcating systems in Nature prevented energy-wasting short-circuiting reactions that have large driving forces, so synthetic electron bifurcating molecular machines could not be designed and built.…
Accurately solving the electronic structure problem through the variational quantum eigensolver (VQE) is hindered by the available quantum resources of current and near-term devices. One approach to relieving the circuit depth requirements…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…