Related papers: Ab initio correlation approach to a ferric wheel-l…
We argue that the combination of strong repulsive interactions and high magnetic fields can generate electron pairing and superconductivity. Inspired by the large lattice constants of moir\'e materials, which make large flux per unit cell…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
This work is devoted to the elucidation the applicability of jellium model to the description of alkali cluster properties on the basis of comparison the jellium model results with those derived from experiment and within ab initio…
We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an…
We examine theoretically the effects caused by a periodic external potential on the correlated motion of a two-dimensional electron system under strong magnetic fields corresponding to a filling factor 1/2. To describe the resulting complex…
An $S=1/2$ ferromagnetic (F) - antiferromagnetic (AF) random alternating Heisenberg quantum spin chain model is investigated in connection to its realization compound: (CH$_3$)$_2$CHNH$_3$Cu(Cl$_x$Br$_{1-x}$)$_3$. The exchange interaction…
Over the past few years bulk pyrochlore iridates of the form $A_2$Ir$_2$O$_7$ (where $A$ is a rare earth element, Ir is iridium, and O is oxygen) have been studied as model systems for investigating the interplay of electronic correlations…
We explicitly account for electron-electron interactions when modeling low-dimensional helical organic molecules. We show that competition between various hopping channels, together with interaction-induced double- and superexchange…
In this contribution we present calculations performed for interacting electron systems within a non-perturbative formulation of the cluster theory. Extrapolation of the model to describe the time dependence of the interacting systems is…
The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…
The electronic contribution to the magnetically induced polarization in orthorhombic TbMnO3 is studied from first principles. We compare the cases in which the spin cycloid, which induces the electric polarization via the spin-orbit…
The influence of disorder and interaction on the ground state polarization of the two-dimensional (2D) correlated electron gas is studied by numerical investigations of unrestricted Hartree-Fock equations. The ferromagnetic ground state is…
Electronic structure calculations using quantum Monte Carlo (QMC) methods conclusively show that pure CaB$_6$ is a narrow-gap semiconductor with an $X$-point gap $\sim 1.3$ eV. This should put to rest controversies as to whether the…
A set of stacked two-dimensional electron systems in a perpendicular magnetic field exhibits a three-dimensional version of the quantum Hall effect if interlayer tunneling is not too strong. When such a sample is in a quantum Hall plateau,…
The effect of electronic correlations on the orbital magnetization in real materials has not been explored beyond a static mean-field level. Based on the dynamical mean-field theory, the effect of electronic correlations on the orbital…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to…
Topological Hall effect (THE) of electrons coupled to a noncoplanar spin texture has been studied so far for the strong- and weak-coupling regimes separately; the former in terms of the Berry phase and the latter by perturbation theory. In…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
We study the effects of marginally spinful electron-electron interactions on the low-energy instabilities and favorable phase transitions in a two-dimensional (2D) spin-$1/2$ semimetal that owns a quadratic band crossing point (QBCP)…