相关论文: Simple and efficient LCAO basis sets for the diffu…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

We present numerical calculations of the Local Density of Optical States (LDOS) in the near field of disordered plasmonic films. The calculations are based on an integral volume method, that takes into account polarization and retardation…

The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…

Damped Ly alpha clouds provide information on the chemistry of distant and metal poor regions of the universe. In these clouds for observational difficulties N and O are among the last elements to be measured, and C has still to be measured…

We introduce numerical optimization of multi-site support functions in the linear-scaling DFT code CONQUEST. Multi-site support functions, which are linear combinations of pseudo-atomic orbitals on a target atom and those neighbours within…

Shell-wise orbital slotting in Low Earth Orbit (LEO) can improve space safety, simplify space traffic coordination and management, and optimize orbital capacity. This paper describes two methods to generate 2D Lattice Flower Constellations…

The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…

Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…

We establish a rigorous density functional theory (DFT) framework for core-level X-ray absorption spectroscopy (XAS) by formulating a constrained search for core-excited states based on the Gunnarsson-Lundqvist theorem. Within this…

Recent developments in fully numerical methods promise interesting opportunities for new, compact atomic orbital (AO) basis sets that maximize the overlap to fully numerical reference wave functions, following the pioneering work of…

We investigate the dynamics of a single, overdamped colloidal particle, which is driven by a constant force through a one-dimensional periodic potential. We focus on systems with large barrier heights where the lowest-order cumulants of the…

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…

In this article, we examine different approaches for calculating low frequency opacities in the warm dense matter regime. The relevance of the average-atom approximation and of different models for calculating opacities, such as the Ziman…

In this paper, we investigate the coverage performance of downlink satellite networks employing dynamic coordinated beamforming. Our approach involves modeling the spatial arrangement of satellites and users using Poisson point processes…

We present useful functions for the profiles of dark-matter (DM) haloes with a free inner slope, from cusps to cores, where the profiles of density, mass-velocity and potential are simple analytic expressions. Analytic velocity is obtained…

We present a detailed formalism of the microscopic particle-rotor model for hypernuclear low-lying states based on a covariant density functional theory. In this method, the hypernuclear states are constructed by coupling a hyperon to…

Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density…

A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…

We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal…

We report density functional theory (DFT) band structure calculations on the transparent conducting oxides CuAlO2, CuGaO2, CuInO2 and CuCrO2. The use of the hybrid functional sX-LDA leads to considerably improved electronic properties…