相关论文: Electronic stress tensor of the hydrogen molecular…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
We present a new density-matrix functional within the recently introduced framework for tensor-product expansions of the two-particle density matrix. It performs well both for the homogeneous electron gas as well as atoms. For the…
Regge-pole calculated low-energy electron elastic total cross sections (TCSs) for complex heavy atoms and fullerene molecules are characterized generally by ground, metastable, and excited negative-ion formation, shape resonances and…
Wave functions of a new functional kind have been proposed for Helium-like atoms in this work . These functions explicitly depend on interelectronic and hyperspherical coordinates. The best ground state energy for the Helium atom $…
The electron impact ionization of atomic hydrogen is calculated for incident elrctron energy 76.46 eV. The Hartree-Fock approximation is used to calculate the initial state which includes both bound and continum wave functions. The final…
We find that the energy-dynamic tensor of electromagnetic wave in medium defined by Lagrange density is very similar to that of ordinary fluid, and density and pressure can be defined similarly. The pressure here is different from the…
To study the energy-dependent characteristics of thermodynamic and hydrodynamic parameters, based on the framework of a multi-source thermal model, we analyze the soft transverse momentum ($p_{T}$) spectra of the charged particles…
The study of electron-positron collisions at LEP, together with additional measurements from other experiments, in particular those at SLC and at the Tevatron, has allowed for tests of the electroweak Standard Model with unprecedented…
We present a new method for the approximate solution of the strongly coupled, nonlinear stress-diffusion problem that appears when modeling hydrogen transport in metals. The most salient feature of the proposed approximation is that it is…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
The high-pressure and high-temperature thermodynamic properties of iridium are studied using density functional theory in combination with the quasi-harmonic approximation, where both the contributions to the free energy of phonons and of…
The exchange-correlation hole density of the infinitely stretched (dissociated) hydrogen molecule can be cast into a closed analytical form by using its exact wave function. This permits to obtain an explicit exchange-correlation energy…
A novel Gaussian-Sinc mixed basis set for the calculation of the one-electron electronic structure within a uniform magnetic field in three dimensions is presented. The one-electron system is used to demonstrate the utility of this new…
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical conclusions from a wavefunction is often…
In a previous paper we suggested that a macroscopic force field applied across a two-dimensional electron gas channel could induce a microscopic charge density wave as soon as the proper compressibility becomes negative, which happens at…
In a recent work an approximation procedure was introduced to calculate the vacuum expectation value of the stress-energy tensor for a conformal massless scalar field in the classical background determined by a particular colliding plane…
It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids' structures and to investigate the connection between structural and dynamic…
We present an ab initio, self consistent density functional theory (DFT) description of ground state electronic and related properties of hexagonal boron nitride (hex-BN). We used a local density approximation (LDA) potential and the linear…
In a recent work, van Setten and coworkers have presented a carefully converged $G_0W_0$ study of 100 closed shell molecules [J. Chem. Theory Comput. 11, 5665 (2015)]. For two different codes they found excellent agreement to within few 10…
We present an experimental study of electron spin waves in atomic hydrogen gas compressed to high densities of $\sim 5 \times 10^{18}$ cm$^{-3}$ at temperatures ranging from 0.26 to 0.6 K in strong magnetic field of 4.6 T. Hydrogen gas is…