Related papers: An efficient method for strongly correlated electr…
We review some recent progresses in study of the 1D strongly correlated electron systems of long range hopping and exchange. The systems are completely integrable, with infinite number of constants of motions. The results of the physical…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Due to their small size and unique properties, single-molecule electronics have long seen research interest from experimentalists and theoreticians alike. From a theoretical standpoint, modeling these systems using electronic structure…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…
We study one-dimensional systems of $N$ particles in a one-dimensional harmonic trap with an inverse power law interaction $\sim|x|^{-d}$. Within the framework of the harmonic approximation we derive, in the strong interaction limit, the…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
Closed analytical formulas are derived for the differential and total cross sections of the non-relativistic photoelectric effect in the three main classes of few-electron atomic systems: (1) neutral atoms and positively charged atomic ions…
Novel implementations based on dense tensor storage are presented for the singlet-reference perfect quadruples (PQ) [Parkhill, Lawler, and Head-Gordon, J. Chem. Phys. 130, 084101 (2009)] and perfect hextuples (PH) [Parkhill and Head-Gordon,…
This chapter provides a comprehensive review of fundamental concepts related to approximate natural orbital functionals (NOFs), emphasizing their significance in quantum chemistry and physics. Focusing on fermions, the discussion excludes…
We formulate a rigorous method for calculating a nonadiabatic (frequency-dependent) exchange-correlation (XC) kernel required for correct description of both equilibrium and nonequilibrium properties of strongly correlated systems within…
It is known that the separation of electrons into spinons and chargons, the spin-charge separation, plays a decisive role when describing strongly correlated density distributions in one dimension. In this manuscript, we extend the…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
The canonical-basis HFB method provides an efficient way to describe pairing correlations involving the continuum part of the single-particle spectrum in coordinate-space representations. It can be applied to super-conducting deformed…
The analytical canonical NLT partition function of a quasi-one dimensional (q1D) system of hard disks [J. Chem Phys. v.153, 144111 (2020)] provides a direct analytical description of the thermodynamics and ordering in this system (a pore)…
We present new, ab initio calculations of the electronic structure of one-dimensional infinite chains and three-dimensional condensed matter in strong magnetic fields ranging from B=10^12 G to 2x10^15 G, appropriate for observed magnetic…
Context. Astrochemical modeling requires, as input, the effective column density of gas (or extinction) that attenuates an external, isotropic, far-ultraviolet radiation field. In three-dimensional simulations, this can be calculated…
Accurate high-energy electron diffraction measurements of structure factors of NiO have been carried out to investigate how strong correlations in the Ni 3d shell affect electron charge density in the interior area of nickel ions and…
The structure of approximate two electron wavefunction is deeply investigated, both theoretically and numerically, in the strong-field driven ionization dynamics. Theoretical analyses clarify that for two electron singlet systems, the…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…