相关论文: Calculation of the work function with a local basi…

A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…

We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…

An intrinsic measure of the quality of a variational wave function is given by its overlap with the ground state of the system. We derive a general formula to compute this overlap when quantum dynamics in imaginary time is accessible. The…

We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…

The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…

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…

The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…

Subspaces obtained by the orthogonal projection of locally supported square-integrable vector fields onto the Hardy spaces $H_+(\mathbb{S})$ and $H_-(\mathbb{S})$, respectively, play a role in various inverse potential field problems since…

We revise critically existing approaches to evaluation of thermodynamic potentials within the Green's function calculations at finite electronic temperatures. We focus on the entropy and show that usual technical problems related to the…

Determination of the electric potential of insulated conducting objects is an important problem both theoretically and practically. For an insulated conducting object in the presence of external charges or charges distributed on the object…

We present a density functional scheme for calculating the pair density (PD) by means of the correlated wave function. This scheme is free from both of problems related to PD functional theory, i.e., (a) the need to constrain the…

Computation of electronic spectra is one of the most important applications of methods capturing static electron correlation, including complete-active-space self-consistent field (CASSCF) and post-CASSCF theories. Performance of these…

In this paper, we provide an approach for the calculation of one-loop effective actions, vacuum energies, and spectral counting functions and discuss the application of this approach in some physical problems. Concretely, we construct the…

We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…

The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…

Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…

Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…

A consistent functional calculus approach to the spectral theorem for strongly commuting normal operators on Hilbert spaces is presented. In contrast to the common approaches using projection-valued measures or multiplication operators,…

The circular orbits and elliptical orbits of moving objects in a gravitational field are essential information in astronomy. There have been many methods developed in the literature and textbooks to describe these orbits. In this report, I…

We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision. Ground…