相关论文: Electronic stress tensor of the hydrogen molecular…

The mean stress tensor is essential to investigate the dynamics of granular material. In this paper, we use Hamilton's principle of least action to derive the averaged stress tensor of discrete granular assemblies subjected to hydraulic…

An accurate force calculation with the Poisson-Boltzmann equation is challenging, as it requires the electric field on the molecular surface. Here, we present a calculation of the electric field on the solute-solvent interface that is exact…

Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…

Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…

3D kinetic-scale turbulence is studied numerically in the regime where electrons are strongly magnetized (the ratio of plasma species pressure to magnetic pressure is $\beta_e=0.1$ for electrons and $\beta_i=1$ for ions). Such a regime is…

We present a simple, robust and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on…

The electronic Schr\"odinger equation describes the motion of N electrons under Coulomb interaction forces in a field of clamped nuclei. The solutions of this equation, the electronic wavefunctions, depend on 3N variables, three spatial…

Gaussian potentials serve as a valuable tool for the comprehensive modeling of short-range interactions, spanning applications from nuclear physics to the artificial confinement of electrons within quantum dots. This study focuses on…

A simple real-space model for the electron wavefunction is suggested, based on a transverse wave with helicity, rotating at mc^2/h. The mapping of the real two-dimensional vector phasor to the complex plane permits this to satisfy the…

The charge state distribution (CSD) of the projectile ions through solid targets in the intermediate energy range (1 MeV/u $<$ E $<$ 4 MeV/u) has a major impact on the collision of the ion atom and accelerator physics. We explore the mean…

The ground state energy of a system of electrons and nuclei is proven to be a variational functional of the conditional electronic density $n_R(\mathbf{r})$, the nuclear wavefunction $\chi(R)$ and an induced vector potential $A_{\mu}(R)$…

Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…

The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…

We determine the surface tension of aqueous electrolyte solutions in contact with non-polar dielectric media using a thermomechanical approach, which involves deriving the stress tensor from the thermodynamic potential of an inhomogeneous…

We study a partially ionized hydrogen plasma by means of quantum molecular dynamics, which is based on wave packets. We introduce a new model which distinguishes between free and bound electrons. The free electrons are modelled as Gaussian…

Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…

We develop a wave packet molecular dynamics framework for modeling the structural properties of partially-ionized dense plasmas, based on a chemical model that explicitly includes bound state wavefunctions. Using hydrogen as a…

For the gradual introduction of hydrogen in the energy market, the study of the properties of mixtures of hydrogen with typical components of natural gas (NG) and liquefied petroleum gas (LPG) is of great importance. This work aims to…

The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…

The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional gaussoids written in the relative four-body coordinates $r_{12},…