Related papers: Relativistic Orbital Optimized Density Functional …
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
The inclusion of nucleonic exchange energy has been a long-standing challenge for the relativistic density functional theory (RDFT) in nuclear physics. We propose an orbital-dependent relativistic Kohn-Sham density functional theory to…
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…
Nuclear quantum effects are essential for correctly describing hydrogen-rich materials at high pressures. Superconducting hydrides and ice are prime examples of such systems, requiring the inclusion of lattice anharmonicity and nuclear…
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…
We present new atomic data (radiative transitions rates and collision strengths) from large scale calculations and a non-LTE spectral model for Fe III. This model is in very good agreement with observed astronomical emission spectra, in…
Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…
Under the Franck-Condon approximation, we systematically validated the performance of density functional theory (DFT) and the effects of anharmonicity in simulating C/N/O K-edge vibrationally-resolved X-ray spectra of common diatomic…
Thermal equations of state (EoS) are essential in several scientific domains. However, experimental determination of EoS parameters may be limited at extreme conditions, therefore, {\it ab~initio} calculations have become an important…
The theoretical description of photoemission spectra of transition metals was greatly improved recently by accounting for the correlations between the d electrons within the local spin density approximation (LSDA) plus dynamical mean field…
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…
Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…
The nonlinear optical properties and electro-optic effects of some oxygen-octahedric ferroelectrics are studied by the density functional theory (DFT) in the local density approximation (LDA) expressions based on first principle…
Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
We review theories of phosphorescence in cyclometalated complexes. We focus primarily on pseudooctahedrally coordinated $t_{2g}^6$ metals (e.g., [Os(II)(bpy)$_3$]$^{2+}$, Ir(III)(ppy)$_3$ and Ir(III)(ptz)$_3$) as, for reasons that are…
An atomic-orbital basis set framework is presented for carrying out velocity- gauge real-time time-dependent density functional theory (TDDFT) simulations in periodic systems employing range-separated hybrid functionals. Linear optical…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…