相关论文: Density-functional Theory for f electron Systems: …

Density functional theory was used to study the nonmagnetic (NM) and ferromagnetic (FM) phases of face-centered cubic cerium. Functionals of four levels of approximations for the exchange-correlation energy were used: LDA, PBE, LDA/PBE+$U$,…

The cerium alpha-gamma phase transition is characterized by means of a many-body Jastrow-correlated wave function, which minimizes the variational energy of the first-principles scalar-relativistic Hamiltonian, and includes correlation…

The cerium iso-structural phase transition (gamma to alpha) is dominated by f-electron localization changes that results in a magnetic ordering change and a volume collapse. Generally, these physics are difficult to capture with ab initio…

We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…

Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…

The $\alpha$-$\gamma$ transition in cerium has been studied in both zero and finite temperature by Gutzwiller density functional theory. We find that the first order transition between $\alpha$ and $\gamma$ phases persists to the zero…

Hybrid density functionals, which replaces a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of delta-Plutonium. The…

Below the critical temperature $T_c\simeq 600 K$, an iso-structural transition, named $\gamma$-$\alpha$ transition,can be induced in Cerium by applying pressure. This transition is first-order, and is accompanied by a sizable volume…

We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamical Mean Field Theory. First, the scheme allows for an…

Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and…

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms…

In the description of the interaction between electrons beyond the classical Hartree picture, bare exchange often yields a leading contribution. Here we discuss its effect on optical spectra of solids, comparing three different frameworks:…

The electronic structures of fcc Ce are calculated for large supercells with varying disorder by use of density-functional theory. Thermal disorder induces fluctuations of the amplitude of the magnetic moments and an increase the average…

A Hartree--Fock analysis of the ground-state electronic structure of the finite spherical jellium model is carried out for systems containing up to $520$ electrons in a positive background field with densities ranging from $10^{-3}$ to $1$.…

This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton…

A combination of first-principles density functional theory calculations and a search over structures predicts the stability of a proton-transfer modification of ammonia monohydrate with space group P4/nmm. The phase diagram is calculated…

Meta-generalized gradient approximations (meta-GGAs) on the third rung of the functional hierarchy are gaining increasing relevance for the electronic structure. Meta-GGAs are constructed from numerous ingredients including the orbital…

Using a small amount of radioactive 111Cd atoms implanted in cerium lattice to probe the hyperfine electric quadrupole interaction, we have detected a quadrupole electron charge density component in alpha-Ce, which is absent in gamma-Ce.…

We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…

We emphasize, on the basis of experimental data and theoretical calculations, that the entropic stabilization of the gamma-phase is the main driving force of the alpha-gamma transition of cerium in a wide temperature range below the…