相关论文: An efficient k.p method for calculation of total e…
Accurate modeling of electronic properties of nanostructures is a challenging theoretical problem. Methods making use of continuous media approximation, such as k.p, sometimes struggle to reproduce results obtained with more accurate…
We derive an upper estimate for electronic density $\rho_\Psi (x)$ in heavy atoms and molecules. While not sharp, on the distances $\gtrsim Z^{-1}$ from the nuclei it is still better than the known estimate $CZ^3$ ($Z$ is the total charge…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
We present a universal technique for quantum state estimation based on the maximum-likelihood method. This approach provides a positive definite estimate for the density matrix from a sequence of measurements performed on identically…
The entropy of an electronic system offers important insights into the nature of its quantum mechanical ground state. This is particularly valuable in cases where the state is difficult to identify by conventional experimental probes, such…
We outline a generic, flexible, modular, yet efficient framework to the computation of energies and states for general nanoscopic systems with a focus on semiconductor quantum dots. The approach utilizes the configuration interaction…
By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested…
A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor…
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…
Fundamental theories and practical methods for large-scale electronic structure calculations are given, in which the computational cost is proportional to the system size. Accuracy controlling methods for microscopic freedoms are focused on…
Density-functional theory is used to study the electronic structure of quantum dots in a magnetic field. New series of magic numbers are found for the total angular momentum of electrons. The empirical formula for the plateau width is…
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
The structural and electronic properties of the metallic hcp phase of Zn in the bulk, monolayer, bilayer, and quantum dot limits have been studied by using total energy calculations. From our calculated density of states and electronic band…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
The structure depends on the mechanism of hydrolyse and polycondensation in the case sol-gel process used to obtain hybrid polymers containing uniquely covalent bonds. We computed by a tight binding calculation taking into account…