Related papers: Fate of density functional theory in high-pressure…
The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which is notorious for degrading the description of charge transfer…
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and non-metals.…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with ab initio quantum chemical wave function methods, which…
We apply density functional theory to study the freezing of superfluid {$^{4}\rm{He}$}, charged bosons and charged fermions at zero temperature. We employ accurate Quantum Monte Carlo data for the linear response function in the uniform…
For a long time, there have been huge discrepancies between different models and experiments concerning the liquid-liquid phase transition (LLPT) in dense hydrogen. In this work, we present the results of extensive calculations of the LLPT…
The solvation of hydrophobic solutes in water is special because liquid and gas are almost at coexistence. In the common hypernetted chain approximation to integral equations, or equivalently in the homogenous reference fluid of molecular…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…
A density functional theory for a macroion suspension is examined, where the excess free energy corresponds to the macroion self energy arising from the polarisation of the supporting electrolyte solution. This is treated within a…
The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second…
We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were…
Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
We present a systematic study that clarifies validity and limitation of current hybrid functionals in density functional theory for structural and electronic properties of various semiconductors and insulators. The three hybrid functionals,…
We performed a benchmark study on a series of dihydrogen bond complexes and constructed a set of reference bond distances and interaction energies. The test set was employed to assess the performance of several wave-function correlated and…
We have investigated the phonon, elastic and thermodynamic properties of L1$_{2}$ phase Al$_{3}$Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that…
In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety…
The pressure-induced phase transition, elasticity behavior, thermodynamic properties, and $P\mathtt{-}T$ phase diagram of $\alpha$, $\omega$, and $\beta$ equiatomic HfTi alloy are investigated using first-principles density-functional…
There has been a major controversy over the past seven years about the high-pressure melting curves of transition metals. Static compression (diamond-anvil cell: DAC) experiments up to the Mbar region give very low melting slopes dT_m/dP,…