相关论文: Derivation of Hierarchically Correlated Orbital Fu…

Functionals that explicitly depend on occupied, unoccupied, or fractionally-occupied orbitals are rigorously formalized using Clifford algebras, and a variational principle is established that facilitates orbital (and occupation)…

We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…

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…

The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…

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…

The recently developed hypercomplex Kohn-Sham (HCKS) theory shows great potential to overcome the static/strong correlation issue in density functional theory (DFT), which highlights the necessity of further exploration of the HCKS theory…

Natural orbital functional theory is considered for systems with one or more unpaired electrons. An extension of the Piris natural orbital functional (PNOF) based on electron pairing approach is presented, specifically, we extend the…

Rich properties of systems with strongly correlated electrons, such as transition metal oxides, is largely connected with an interplay of different degrees of freedom in them: charge, spin, orbital ones, as well as crystal lattice. Specific…

A comprehensive theoretical understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments. The strong coupling QED Hartree-Fock (SC-QED-HF) theory…

An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…

We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…

This paper presents a thoughful review of: (a) the Clifford algebra Cl(H_{V}) of multivecfors which is naturally associated with a hyperbolic space H_{V}; (b) the study of the properties of the duality product of multivectors and…

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…

Semiclassical methods have been applied very successfully to describe the nontrivial transition from the quantum to the classical regime in $\textit{single}$-particle or at least $\textit{few}$-particle systems. Challenges on the way to an…

We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…

Heteroclinic connections between two distinct hyperbolic periodic orbits in conservative systems are important in a wide range of applications. On the other hand, it is theoretically challenging to find large amplitude connections from…

In this short note, we merge the areas of hypercomplex algebras with that of fractal interpolation and approximation. The outcome is a new holistic methodology that allows the modelling of phenomena exhibiting a complex self-referential…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

Space-time multivectors in Clifford algebra (space-time algebra) and their application to nonlinear electrodynamics are considered. Functional product and infinitesimal operators for translation and rotation groups are introduced, where…

The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarization is discussed and attention is paid to the importance of…