相关论文: On the feasibility of ab initio electronic structu…

We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…

In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…

The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…

In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…

We present first principle calculations of the structural and electronic properties of the CuS covellite material. Symmetry-lowering structural transition is well reproduced. However, the microscopic origin of the transition is unclear. The…

The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…

Covellite (CuS) is the first known natural mineral superconductor. Despite its simple chemical formula, covellite exhibits a rich crystal structure at the origin of several remarkable properties. The ionic arrangement in CuS crystals leads…

Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…

We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis…

We present an exact calculation of the single-electron energies and wave-functions for any bound state in a realistic Si-SiO2 spherical quantum dot, including the material dependence of the electron effective mass. The influence of dot…

Resistivity augmentation in nanoscale metal interconnects is a performance limiting factor in integrated circuits. Here we present calculations of electron scattering and transmission at the interface between Cu interconnects and their…

Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…

A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…

Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…

Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…

First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…

The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…

Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…

Recent electronic structure calculations for the prototypical lowdimensional cuprate compounds CaCuO2 ans SrCuO2 performed by Wu et. al. (J. Phys.: Condens. Matter v. 11 p.4637 (1999))are critically reconsidered, applying high precision…

We theoretically study the Hilbert space structure of two neighbouring P donor electrons in silicon-based quantum computer architectures. To use electron spins as qubits, a crucial condition is the isolation of the electron spins from their…