Related papers: Effective Static Approximation: A Fast and Reliabl…
Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together…
We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in relativistic range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian in the no-pair…
We conduct a series of measurements on the thermodynamic properties of an optically-trapped strongly interacting Fermi gas, including the energy $E$, entropy $S$, and sound velocity $c$. Our model-independent measurements of $E$ and $S$…
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…
The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard…
We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
Stacking fault energy (SFE) is an essential parameter for characterizing mechanical properties. However, in high entropy alloys (HEAs), the local chemical environment varies significantly across different stacking fault planes, resulting in…
Excited-state absorption (ESA) corresponds to the transition between two electronic excited states and is a fundamental process for probing and understanding light-matter interactions. Accurate modeling of ESA is indeed often required to…
Experiments on atoms in intense laser pulses and the corresponding exact ab initio solutions of the time-dependent Schr\"odinger equation (TDSE) yield photoelectron spectra with low-energy features that are not reproduced by the otherwise…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
Entropic measures like Shannon entropy (SE), its quantum mechanical analogue von Neumann entropy, and Kullback-Leibler divergence (KL) are key components in many tools used in physics, information theory, machine learning (ML) and quantum…
The Effective Field Theory of Large-Scale Structure (EFTofLSS) attempts to amend some of the shortcomings of the traditional perturbative methods used in cosmology. It models the evolution of long-wavelength perturbations above a cutoff…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
We develop a conserving relaxation-time approximation (cRTA), which explicitly enforces conservation of particle number, energy, and momentum and employs an energy-resolved projection onto the full space of collision invariants. This makes…
The uniform electron gas (UEG), a hypothetical system with finite homogenous electron density composed by an infinite number of electrons in a box of infinite volume, is the practical pillar of density-functional theory (DFT) and the…
We report electrical conductivity $\sigma$ measurements on a range of two-dimensional electron gases (2DEGs) of varying linear extent. Intriguingly, at low temperatures ($T$) and low carrier density ($n_{\mathrm{s}}$) we find the behavior…
A numerical tool for analysing spatially anisotropic electron populations in electron cyclotron resonance (ECR) plasmas has been developed, using a trial-and-error electron energy distribution function (EEDF) fitting method. The method has…
We derive a general formalism for evaluating the high-frequency limit of the thermoelectric power of strongly correlated materials, which can be straightforwardly implemented in available first principles LDA+DMFT programs. We explore this…
We analyze the cross-plane miniband transport in n-doped [001] silicon (Si)/germanium (Ge) superlattices using an effective mass approximation (EMA) approach that correctly accounts for the indirect nature of the Si and Ge band gaps.…