Related papers: Rigorous Formalization of Orbital Functionals: Add…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
It is demonstrated that nonlinear dynamical systems with analytic nonlinearities can be brought down to the abstract Schr\"odinger equation in Hilbert space with boson Hamiltonian. The Fourier coefficients of the expansion of solutions to…
Occupation numbers for non-relativistic interacting particles are discussed within a functional integral formulation. We concentrate on zero temperature, where the Bogoliubov theory breaks down for strong couplings as well as for low…
We resolve a fundamental issue associated with the conventional Kohn-Sham formulation of real-time time-dependent density functional theory. We show that unphysical multielectron excitations, generated during time propagation of the…
Phenomenological orbital-polarization (OP) terms have been repeatedly introduced in the single-particle equations of spin-density-functional theory, in order to improve the description of orbital magnetic moments in systems containing…
The concept of active spaces simplifies the description of interacting quantum many-body systems by restricting to a neighbourhood of active orbitals around the Fermi level. The respective wavefunction ansatzes which involve all possible…
The current work presents a natural orbital functional (NOF) for electronic systems with any spin value independent of the external potential being considered, that is, a global NOF (GNOF). It is based on a new two-index reconstruction of…
We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted…
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…
The existence of a positive linear functional acting on the space of (differences between) conformal blocks has been shown to rule out regions in the parameter space of conformal field theories (CFTs). We argue that at the boundary of the…
We present a novel representation of coupled matter-photon systems that allows the application of many-body methods developed for purely fermionic systems. We do so by rewriting the original coupled light-matter problem in a…
In high temperature density functional theory simulations (from tens of eV to keV) the total number of Kohn-Sham orbitals is a critical quantity to get accurate results. To establish the relationship between the number of orbitals and the…
This is the first in a series of papers devoted to an analogue of the metaplectic representation, namely, the minimal unitary representation of an indefinite orthogonal group; this representation corresponds to the minimal nilpotent…
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.…
Connecting orbits are important invariant structures in the state space of nonlinear systems and various techniques are designed for their computation. However, a uniform analytic approximation of the whole orbit seems rare. Here, based on…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
We present an embedding approach for semiconductors and insulators based on or- bital rotations in the space of occupied Kohn-Sham orbitals. We have implemented our approach in the popular VASP software package. We demonstrate its power for…
We construct a stationary density functional for the partition function from a chosen set of one (boson) line irreducible Feynman diagrams. The construction does not proceed by the inversion of a Legendre transform. It is formulated for…
Using a binary representation for basis elements of an algebra combined with a framework of multiplier and index functions, a connection has been established between the structure of a large class of algebras and the XOR componentwise…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…