Related papers: Quantum Calculations of Hydrogen Absorption and Di…
High-entropy alloys (HEAs) have potential for storing hydrogen reversibly at room temperature due to their tunable thermodynamics; however, they usually suffer from the issue of difficult activation. This study shows that while interphase…
Ceria has proven to be an excellent ion-transport and ion-exchange material when used in polycrystalline form and with a high-concentration of aliovalent doped cations. Despite its widespread application, the impact of atomic-scale defects…
The article studies the different physical, vibrational, nonlinear optical, and thermodynamical properties of higher homologs 5O.m (m = 14,16) liquid crystalline compounds using density functional theory. The optimized structure of 5O.m (m=…
Structural defects in materials such as vacancies, grain boundaries, and dislocations may trap hydrogen and a local accumulation of hydrogen at these defects can lead to the degradation of the materials properties. An important aspect in…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…
We employed a fully optimized Shadow Wave Function (SWF) in combination with Variational Monte Carlo techniques to investigate the properties of HD molecules and molecular ortho-deuterium (o-D_2) in bulk solid para-hydrogen (p-H_2).…
In this study, we investigate the electronic, optical, thermoelectric, and thermodynamic properties of Ca(InP)2 through comprehensive theoretical calculations Ca(InP)2 is a compound with promising applications in materials science and…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
This is a comprehensive review of the strong-interaction limit of density functional theory. It covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact Hohenberg-Kohn DFT, basic aspects of SCE physics…
We have used diffusion Monte Carlo (DMC) calculations to study the structural properties of magnesium hydride (MgH$_2$), including the pressure-volume equation of state, the cohesive energy and the enthalpy of formation from magnesium bulk…
We present a comprehensive and integrated model-independent ab initio study of the structural, cohesive, electronic, and optical properties of silicon quantum dots of various morphologies and sizes in the framework of all-electron static…
Interfacial behaviours in multiphase systems containing H2 are crucial to underground H2 storage but are not well understood. Molecular dynamics simulations were conducted to study interfacial properties of the H2O+H2 and…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
An improved virial expansion for the low-density limit of the electrical conductivity $\sigma (T,n)$ of hydrogen as the simplest ionic plasma is presented. Quantum statistical methods provide exact values for the lowest virial coefficients,…
We present calculated spectral properties and lattice parameters for cerium pnictides (CeN, CeP, CeAs, CeSb, CeBi) and gamma-Ce, within the LDA/GGA+DMFT (local density approximation/generalized gradient approximation + dynamical mean field…
Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…
Observational constraints on the primordial deuterium-to-hydrogen ratio (D/H) can test theories of the early universe and provide constraints on models of big bang nucleosynthesis (BBN). We measure deuterium absorption in high-redshift,…
Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only…