Ab Initio Phase Diagram of Gold in Extreme Conditions.

A phase diagram of gold is proposed in the [0; 1000] GPa and [0; 10 000] K ranges of pressure and temperature, respectively, topologically modified with respect to previous predictions. Using finite-temperature ab initio simulations and nonequilibirum thermodynamic integration, both accelerated by machine learning, we evaluate the Gibbs free energies of three solid phases previously proposed. At room temperature, the face-centered cubic (fcc) phase is stable up to ∼500  GPa whereas the body-centered cubic (bcc) phase only appears above 1 TPa.

Strengths and limitations of the adiabatic exact-exchange kernel for total energy calculations.

We investigate the adiabatic approximation to the exact-exchange kernel for calculating correlation energies within the adiabatic-connection fluctuation-dissipation framework of time-dependent density functional theory. A numerical study is performed on a set of systems having bonds of different character (H2 and N2 molecules, H-chain, H2-dimer, solid-Ar, and the H2O-dimer). We find that the adiabatic kernel can be sufficient in strongly bound covalent systems, yielding similar bond lengths and binding energies.

ABINIT: Overview and focus on selected capabilities.

abinit is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe-Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the "temperature-dependent effective potential" approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique.

Glutathione Restricts Serine Metabolism to Preserve Regulatory T Cell Function.

Regulatory T cells (Tregs) maintain immune homeostasis and prevent autoimmunity. Serine stimulates glutathione (GSH) synthesis and feeds into the one-carbon metabolic network (1CMet) essential for effector T cell (Teff) responses. However, serine's functions, linkage to GSH, and role in stress responses in Tregs are unknown.

Hartree-Fock ground state phase diagram of jellium.

We calculate the ground state phase diagram of the homogeneous electron gas in three dimensions within the Hartree-Fock approximation and show that broken symmetry states are energetically favored at any density against the homogeneous Fermi gas state with isotropic Fermi surface. At high density, we find metallic spin-unpolarized solutions where electronic charge and spin density form an incommensurate crystal having more crystal sites than electrons. For r(s)→0, our solutions approach pure spin-density waves, whereas the commensurate Wigner crystal is favored at lower densities, r(s)≳3.