Related papers: Electronic stress tensor of the hydrogen molecular…
In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since presently available chemical space datasets provide excitation…
We present calculated, electronic and related properties of wurtzite cadmium sulfide (w-CdS). Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA) potential and the linear combination of…
A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…
Combining the WKB expansion at large distances and Perturbation Theory at small distances it is constructed a compact uniform approximation for eigenfunctions. For lowest states $1s\si_{g}$ and $2p\si_{u}$ this approximation provides 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…
Stochastic electrodynamics is a classical theory which assumes that the physical vacuum consists of classical stochastic fields with average energy $\frac{1}{2}\hbar \omega$ in each mode, i.e., the zero-point Planck spectrum. While this…
We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
We developed a deep generative model-based variational free energy approach to the equations of state of dense hydrogen. We employ a normalizing flow network to model the proton Boltzmann distribution and a fermionic neural network to model…
In this article, we have employed relativistic many-body theory to theoretically assess the suitability of TlF+ molecular ion in its ground state for electron electric dipole moment searches. To that end, we have computed values of the…
This study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's…
Based upon our recent study, we reveal the profound physical content of the longitudinal-Goldstone boson equivalence theorem as being able to discriminate physical processes which are sensitive/insensitive to probing the electroweak…
We present a self-consistent approach to the modeling of dense plasma mixtures in local thermodynamic equilibrium. In each electron configuration the nucleus is totally screened by electrons in a Wigner-Seitz sphere (ion-sphere model).…
This is paper I of a series of two papers, offering a self-contained analysis of the role of electromagnetic stress-energy-momentum tensors in the classical description of continuous polarizable perfectly insulating media. While…
We treat a system (a molecule or a solid) in which electrons are coupled linearly to any number and type of harmonic oscillators and which is further subject to external forces of arbitrary symmetry. With the treatment restricted to the…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a function of its spin density $n$, leading…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…
Electronic stopping cross section of tungsten for light ions was experimentally measured in a wide energy interval (20 to 6000 keV for protons and 50 to 9000 keV for helium) in backscattering and transmission geometries. The measurements…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…