Related papers: Self Interaction Corrected Density Functional Theo…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
The self-interaction corrected density-functional calculations are performed for Re impurities and their pairs in silicon. Rhenium ions form in the host crystal not very tight pairs, with impurities separated by one Si atom or by a distance…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
We present a practical approach to treat static and dynamical correlation accurately in large multi-configurational systems. The static correlation is accounted for using the spin-flip approach which is well known for capturing static…
Strongly interacting spins underlie many intriguing phenomena and applications ranging from magnetism to quantum information processing. Interacting spins combined with motion display exotic spin transport phenomena, such as superfluidity…
We analyze the effective electron-electron interaction in a two dimensional polarized paramagnetic system. The spin degree of freedom, s, is manifestly present in the expressions of spin dependent local field factors that describe the short…
The Chirality-Induced Spin Selectivity (CISS) effect describes the ability of chiral molecules and crystals to transmit spin-polarized currents, a phenomenon first identified in 1999. Although this effect holds great promise for a broad…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
We show an application of the functional-renormalization-group aided density functional theory to the homogeneous electron gas with arbitrary spin polarization, which gives the energy density functional in the local spin density…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this…
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…
In two-component self-interacting dark matter (SIDM) models with inter-species interactions, mass segregation arises naturally from collisional relaxation, enhancing central densities and gravothermal evolution. We demonstrate that models…
We introduce single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature,…
Self-interacting dark matter (SIDM) arises generically in scenarios for physics beyond the Standard Model that have dark sectors with light mediators or strong dynamics. The self-interactions allow energy and momentum transport through…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
We derive density-dependent corrections to the in-medium nucleon-nucleon interaction from the leading-order chiral three-nucleon force. To this order there are six distinct one-loop diagrams contributing to the in-medium nucleon-nucleon…
We propose a practical approach to spin-polarized systems within the van der Waals density functional (vdW-DF). The method was applied to a gas phase oxygen molecule and a parallel (H-type) pair of oxygen molecules. It was found that vdW-DF…