Related papers: Benchmarks and reliable DFT results for spin-cross…

Density-functional theory with on-site $U$ and inter-site $V$ Hubbard corrections (DFT+$U$+$V$) is a powerful and accurate method for predicting various properties of transition-metal compounds. However, its accuracy depends critically on…

An accurate description of the two-electron density, crucial for magnetic coupling in spin systems, provides in general a major challenge for density functional theory calculations. It affects, e.g., the calculated zero-field splitting…

We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and…

The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…

Spin crossover molecules have recently emerged as a family of compounds potentially useful for implementing molecular spintronics devices. The calculations of the electronic properties of such molecules is a formidable theoretical challenge…

New superheavy nuclei are often identified through their characteristic $\alpha$-decay energies, which requires accurate calculations of $Q_{\alpha}$ values. While many $Q_{\alpha}$ predictions are available, little is known about their…

We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…

A neuroevolution potential (NEP) for the ternary $\alpha$-Fe--C--H system was developed based on a database generated from spin-polarized density functional theory (DFT) calculations, achieving empirical potential efficiency with DFT…

Due to its favorable computational efficiency time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite…

The effect of the Hund's J terms in various DFT+U+J corrections to semi-local spin-density functional theory is assessed for a series of four octahedrally coordinated Fe(II) spin-crossover molecules spanning the covalent end of the ligand…

The bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated sampling technique. We investigate molecules with H, N,…

We present results of systematic calculations of the isospin-symmetry-breaking corrections to the superallowed I=$0+,T=1 --> I=0+,T=1 beta-decays, based on the self-consistent isospin- and angular-momentum-projected nuclear density…

Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin…

The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…

Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…

The density-constrained time-dependent Hartree-Fock (DC-TDHF) theory is a fully microscopic approach for calculating heavy-ion interaction potentials and fusion cross sections below and above the fusion barrier. We discuss recent…

An overview of the Conquest linear scaling density functional theory (DFT) code is given, focussing particularly on the scaling behaviour on modern high- performance computing (HPC) platforms. We demonstrate that essentially perfect linear…

We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…

Density functional theory (DFT) including van der Waals weak interaction in conjunction with the so called rotational invariant DFT+U, where $U$ is the Hubbard interaction of the iron site, is used to show that the fluorinated spin…

Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…