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Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
The metallic surface states of a topological insulator support helical Dirac fermions protected by topology with their spin locked perpendicular to their momentum. They can acquire mass through magnetic doping or through hybridization of…
We report a study of the anisotropic exchange interactions in bulk CrO_2 calculated from first principles within density functional theory. We determine the exchange coupling energies, using both the experimental lattice parameters and…
I discuss the properties of electron states in amorphous Si based on large scale calculations with realistic several thousand atom models. A relatively simple model for the localized to extended (Anderson) transition is reviewed. Then, the…
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…
This paper describes experiments utilizing a unique property of electron-glasses to gain information on the fundamental nature of the interacting Anderson-localized phase. The methodology is based on measuring the energy absorbed by the…
The combined influence of disorder and interactions on the transport properties of electrons in one dimension is investigated. The numerical simulations are carried out by means of the Hartree-Fock-based diagonalization (HFD), a very…
Motivated by recent interest in the role of the hyperfine interaction in quantum dots we study the dynamics of a localized electron spin coupled to many nuclei. An important feature of the model is that the coupling to an individual nuclear…
The electronic self-energy is studied for a two dimensional electron gas coupled to a spin-orbit Rashba field and interacting with dispersionless phonons. For the case of a momentum independent electron-phonon coupling (Holstein model) we…
Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…
We investigate a one--dimensional wire of interacting electrons connected to one--dimensional noninteracting leads in the absence and in the presence of a backscattering potential. The ballistic wire separates the charge and spin parts of…
By going beyond Hubbard Hamiltonian we reflected correlation effects accurately in the wavefunctions of H2. Using ab initio e-e interaction parameters resulted maximally entangled ground and third excited states. We assigned this maximally…
Motivated by the controversy between quantum chemists and solid-state physicists, and by recent experimental results, spin-polarized density-functional (DFT) calculations are used to probe electron correlation in the Si(100) reconstructed…
We study an antiferromagnetic spin-1/2 model with up to third nearest-neighbor couplings on the Kagome lattice in the easy-axis limit, and show that its low-energy dynamics are governed by a four site XY ring exchange Hamiltonian. Simple…
The electronic structure of radially polarized excitons in structured nanorings is analyzed, with emphasis in the ground-state properties and their dependence under applied magnetic fields perpendicular to the ring plane. The electron-hole…
The properties of quantum systems interacting with their environment, commonly called open quantum systems, can be strongly affected by this interaction. While this can lead to unwanted consequences, such as causing decoherence in qubits…
Here, we investigate the fractal-lattice Hubbard model using various numerical methods: exact diagonalization, the self-consistent diagonalization of a (mean-field) Hartree-Fock Hamiltonian and state-of-the-art Auxiliary-Field Quantum Monte…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
In this review we present results of our theoretical study of charge and spin ordering in strongly correlated electron systems obtained within various generalizations of the Falicov-Kimball model. The primary goal of this study was to…
We calculate the local correlation functions of charge and spin for the one-chain and two-chain Hubbard model using the density matrix renormalization group method and the recursion technique. Keeping only finite number of states we get…