相关论文: The LDA-1/2 method applied to atoms and molecules

Semi-analytical methods, such as rigorous coupled wave analysis, have been pivotal for numerical analysis of photonic structures. In comparison to other methods, they offer much faster computation, especially for structures with constant…

Within the framework of many-body perturbation theory based on Green's functions, the $GW$ approximation has emerged as a pivotal method for computing quasiparticle energies and excitation spectra. However, its high computational cost and…

The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…

A numerical approach to Ginzburg-Landau (GL) theory is demonstrated and we review its applications to several examples of current interest in the research on superconductivity. This analysis also shows the applicability of the…

In a molecule formed by two atoms, energy difference between bonding and antibonding orbitals should depend on distance of the two atoms. However, exploring molecular orbitals of two natural atoms with tunable distance has remained an…

Reliable and precise measurements of the relative energy of band edges in semiconductors are needed to determine band gaps and band offsets, as well as to establish the band diagram of devices and heterostructures. These measurements are…

Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…

This paper reports a detailed description of the equivalent linear two-body method for the many body problem, which is based on an approximate reduction of the many-body Schroedinger equation by the use of a variational principle. To test…

Many computer models contain unknown parameters which need to be estimated using physical observations. Kennedy and O'Hagan (2001) shows that the calibration method based on Gaussian process models proposed by Kennedy and O'Hagan (2001) may…

Two decades after its introduction, laser-assisted Atom Probe Tomography (La-APT) has demonstrated a unique potential for the study of the 3D distribution of atomic species in semiconductor materials and devices, and in a growing list of…

In this paper, we propose a gauge-invariant way to define and calculate the effective mass for quasiparticles in systems with gauge interactions, and apply it to a model closely related to the half-filled Landau level problem. Our model is…

The bandstructure of gold is calculated using many-body perturbation theory (MBPT). Different approximations within the GW approach are considered. Standard single shot G0W0 corrections shift the unoccupied bands up by ~0.2 eV and the first…

We propose a computational scheme for materials where standard Local Density Approximation (LDA) fails to produce a satisfactory description of excitation energies. The method uses Slater's "transition state" approximation and Wannier…

Double beta decays are rare nuclear processes that can occur in two modes: two-neutrino double beta decay, observed in the Standard Model, and neutrinoless double beta decay, a hypothetical process with profound implications for Particle…

The $GW$ method delivers substantially improved accuracy in electronic band structure calculations over conventional Kohn-Sham density functional theory (KS-DFT) by explicitly incorporating the electron self-energy effect beyond mean-field…

We investigate a highly-nonlocal generalization of the Lindhard function, given by the jellium-with-gap model. We find a band-gap-dependent gradient expansion of the kinetic energy, which performs noticeably well for large atoms. Using the…

Partial penalized tests provide flexible approaches to testing linear hypotheses in high dimensional generalized linear models. However, because the estimators used in these tests are local minimizers of potentially non-convex…

The results of the development of an approximate approach, which can be considered as an analogue of the WKB method, are presented. This approach gives possibility to divide the electromagnetic field in structured waveguides into forward…

In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…

Electron correlation in finite and extended systems is often described in an effective single-particle framework within the $GW$ approximation. Here, we use the statically screened second-order exchange contribution to the self-energy…