相关论文: Double-hybrid density-functional theory applied to…
In this short note, we present a rigorous derivation of the one-body double-hybrid density functional (OBDHF) theory, a self-consistent double-hybrid density functional framework that unifies the generalized Kohn-Sham (GKS) formalism with…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a…
New local "hybrid" functionals proposed by V. V. Karasiev in [J. Chem. Phys. {\bf 118}, 8567 (2003)] are benchmarked against nonlocal hybrid functionals. Their performance is tested on the total and high occupied orbital energies, as well…
We have performed density functional calculations using a range of local and semi-local as well as hybrid density functional approximations of the structure and elastic constants of 18 semiconductors and insulators. We find that most of the…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
We use the random phase approximation (RPA) method with the singles correlation energy contributions to calculate lattice energies of ten molecular solids. While RPA gives too weak binding, underestimating the reference data by $13.7$\% on…
We present a high-statistics lattice calculation of the kinetic energy $-\lambda_1/2 m_b$ of the heavy quark inside the $B$-meson and of the chromo-magnetic term $\lambda_2$, related to the $B^*$--$B$ mass splitting, performed in the HQET.…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
We perform a comparative study of the free energies and the density distributions in hard sphere crystals using Monte Carlo simulations and density functional theory (employing Fundamental Measure functionals). Using a recently introduced…
Dipole moments are a simple, global measure of the accuracy of the electron density of a polar molecule. Dipole moments also affect the interactions of a molecule with other molecules as well as electric fields. To directly assess the…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
We present a metric-space approach to quantify the performance of density-functional approximations for interacting many-body systems and to explore the validity of the Hohenberg-Kohn-type theorem on fermionic lattices. This theorem…
The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functional approximations on two prototypical sets of defective…
Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…
Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They are known to be accurate for properties that are sensitive to…
We assess the applicability of Alchemical Perturbation Density Functional Theory (APDFT) for quickly and accurately estimating deprotonation energies. We have considered all possible single and double deprotonations in one hundred small…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…