相关论文: Performance of local orbital basis sets in the sel…

Meromorphic continuation of the scattering operator leads to scattering poles (resonances) in the complex plane. Despite their significance, numerical investigation of scattering poles remains limited. In this paper, we propose and analyze…

These notes were written during the 9th and 10th sessions of the subject Dynamical Systems II coursed at DTU (Denmark) during the Winter Semester 2015-2016, and later extended in February 2017. They aim to provide students with a…

We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…

This work presents new Gaussian single- and double-zeta basis sets optimized for stochastic density functional theory (sDFT) using real-space auxiliary grids. Previous studies showed standard basis sets like STO-3G and 6-31G are sub-optimal…

Harmonic inversion is introduced as a powerful tool for both the analysis of quantum spectra and semiclassical periodic orbit quantization. The method allows to circumvent the uncertainty principle of the conventional Fourier transform and…

A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…

We show that ultracold polar diatomic or linear molecules, oriented in an external electric field and mutually coupled by dipole-dipole interactions, can be used to realize the exact Heisenberg XYZ, XXZ and XY models without invoking any…

We propose a system-oriented basis-set design based on even-tempered basis functions to variationally encode electronic ground-state information into molecular orbitals. First, we introduce a reduced formalism of concentric even-tempered…

A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…

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…

This paper presents a unique approach to the problem of calculating revisit time metrics for different satellite orbits, sensor geometries, and constellation configurations with application to early lifecycle design and optimisation…

The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number…

Eu(TTA)3 complexes are used as an emission source in the presence of high refractive index dielectric nanostructures. These nanostructures support Mie-type resonances that modify the local density of optical states. Specifically, the…

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…

Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…

One significant drawback of a spectroscopic ellipsometry (SE) technique is its time-consuming and often complicated analysis procedure necessary to assess the optical functions of thin-film and bulk samples. Here, to solve this inherent…

We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…

Spectral determinants have proven to be valuable tools for resumming the periodic orbits in the Gutzwiller trace formula of chaotic systems. We investigate these tools in the context of integrable systems to which these techniques have not…

In this work, we prove a theorem that states the electromagnetic (EM) duality correspondence between eigenmodes of complementary structures, induces counterpropagating spin-polarized states in different types of waveguides where mirror…

Using the complete orthonormal sets of radial parts of nonrelativitistic exponential type orbitals (2,1, 0, 1, 2, ...) and spinor type tensor spherical harmonics of rank s the new formulae for the 2(2s+1)-component relativistic spinors…