Related papers: Operator Formalism for Noncollinear Functionals in…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
We construct and analyze unfolded off-shell systems for chiral and vector supermultiplets using multispinor formalism and external currents. We find that auxiliary variables of multispinor formalism allow for the interesting reorganization…
A modeling methodology and matrix formalism is presented that permits analysis of arbitrarily complex interferometric waveguide systems, including polarization and backreflection effects. Considerable improvement results from separation of…
Classical density functional theory (cDFT) provides a systematic approach to predict the structure and thermodynamic properties of chemical systems through the single-molecule density profiles. Whereas the statistical-mechanical framework…
We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin-density functional calculations. The method employs the second derivative of the total Kohn-Sham energy of a single reference state, in…
For conformal field theories in arbitrary dimensions, we introduce a method to derive the conformal blocks corresponding to the exchange of a traceless symmetric tensor appearing in four point functions of operators with spin. Using the…
Progress along the line of a previous article are reported. One main point is to include chiral operators with fractional quantum group spins (fourth or sixth of integers) which are needed to achieve modular invariance. We extend the study…
An implementation of the fast multiple method (FMM) is performed for magnetic systems with long-ranged dipolar interactions. Expansion in spherical harmonics of the original FMM is replaced by expansion of polynomials in Cartesian…
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise…
We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids…
We present an alternative formalism for modeling spin. The ontological elements of this formalism are base-2 sequences of length $n$. The machinery necessary to model physics is then developed by considering correlations between base-2…
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…
The decomposition of correlation functions into conformal blocks is an indispensable tool in conformal field theory. For spinning correlators, non-trivial tensor structures are needed to mediate between the conformal blocks, which are…
The functional renormalization group (FRG) approach for spin models relying on a pseudo-fermionic description has proven to be a powerful technique in simulating ground state properties of strongly frustrated magnetic lattices. A drawback…
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…
A spin-current density-functional theory (SCDFT) is introduced, which takes into account currents of the spin-density and thus currents of the magnetization in addition to the electron density, the non-collinear spin-density, and the…
We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…
Solid state theory, density functional theory and its generalizations for correlated systems together with numerical simulations on supercomputers allow nowadays to model magnetic systems realistically and in detail and can be even used to…
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…