Related papers: Orbital-dependent second-order scaled-opposite-spi…
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…
Quantum chemical methods dealing with challenging systems while retaining low computational costs have attracted attention. In particular, many efforts have been devoted to developing new methods based on the second-order perturbation that…
We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order M\o ller-Plesset perturbation theory (MP2). In contrast to previous approximation-free MP2 codes, our implementation possesses a…
Natural orbital functional (NOF) theory offers a promising approach for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to highly demanding wavefunction-based methods. However, its…
We present a fast method for estimating the cosmic microwave background polarization power spectra using unbiased estimates of heuristically-weighted correlation functions. This extends the O(N_pix^(3/2)) method of Szapudi et al. (2001) to…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…
We present a generalized formulation of the Optimized Effective Potential (OEP) approach to the Self Interaction Correction (SIC) problem in Time Dependent (TD) Density Functional Theory (DFT). The formulation relies on the introduction of…
The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new…
The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…
We present a spectral finite-element formulation of the optimized effective potential (OEP) method for atomic structure calculations in the random phase approximation (RPA). In particular, we develop a finite-element framework that employs…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
The observation of spin-dependent transport through organic chiral structures has sparked numerous fundamental and applicative questions ranging from biology to spintronics. By now, there is a broad consensus that the effect results from…
We start with a revision study of two coupled spin-$1/2$ under the influence of Kaplan-Shekhtman-Entin-Wohlman-Aharony (KSEA) interaction and a magnetic field. We first show the role of idle levels, i.e., levels that do not couple to the…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
A bivariate perspective on Kohn-Sham density functional theory is proposed, treating potential and density as simultaneous independent variables, and used to make fruitful connection between Lieb's rigorous foundational framework and…
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…
A natural orbital functional for electronic systems with any value of the spin is proposed. This energy functional is based on a new reconstruction for the two-particle reduced density matrix (2RDM) of the multiplet, that is, of the mixed…
Spin-orbit coupling is a single-particle phenomenon known to generate topological order, and electron-electron interactions cause ordered many-body phases to exist. The rich interplay of these two mechanisms is present in a broad range of…
Coordinate scaling of each spin density separately is considered in spin density functional theory. A virial theorem relates the spin-scaled correlation energy to the spin-scaled correlation potentials. An adiabatic connection formula…
Dynamics of coupled spin-torque oscillators can be exploited for non-Boolean information processing. However, the feasibility of coupling large number of STOs with energy-efficiency and sufficient robustness towards parameter-variation and…