Related papers: Electronic Hamiltonian for Transition Metal Oxide …
We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with a correct phase-space electronic…
For electron-phonon Hamiltonians with the couplings linear in the phonon operators we construct a class of unitary transformations that separate the normal modes into two groups. The modes in the first group interact with the electronic…
We derive a spin-dependent Hamiltonian that captures the symmetry of the zone edge states in silicon. We present analytical expressions of the spin-dependent states and of spin relaxation due to electron-phonon interactions in the…
We study spin-state transition and phase separation involving this transition based on the milti-orbital Hubbard model. Multiple spin states are realized by changing the energy separation between the two orbitals and the on-site Hund…
The recently discovered FeAs-based superconductors show intriguing behavior and unusual dynamics of electrons and holes which occupy the Fe $d$-orbitals and As $4s$ and $4p$ orbitals. Starting from the atomic limit, we carry out a strong…
Using unitary transformations, we express the Kondo lattice Hamiltonian in terms of fermionic operators that annihilate the ground state of the interacting system and that represent the best possible approximations to the actual charged…
We consider an effective Hubbard model with spin- and direction-dependent complex hoppings $t$, applied to twisted homobilayer WSe$_2$ using a variational Monte Carlo approach. The electronic correlations are taken into account by applying…
We have used the Kubo formula to calculate the temperature dependence of the electrical conductance of the double exchange Hamiltonian. We average the conductance over an statistical ensemble of clusters, which are obtained by performing…
We study integrable models for electrons in metals when the single particle spectrum is discrete. The electron-electron interactions are BCS-like pairing, Coulomb repulsion, and spin exchange coupling. These couplings are, in general,…
We report a quantum phase transition between orbital-selective Mott states, with different localized orbitals, in a Hund's metals model. Using the density matrix renormalization group, the phase diagram is constructed varying the electronic…
Lithium ion batteries often contain transition metal oxides like Li$_{x}$Mn$_2$O$_4$ ($0\leq x\leq2$). Depending on the Li content different ratios of Mn$^\text{III}$ to Mn$^\text{IV}$ ions are present. In combination with electron hopping…
We investigate the Mott transitions in two-orbital Hubbard systems. Applying the dynamical mean field theory and the self-energy functional approach, we discuss the stability of itinerant quasi-particle states in each band. It is shown that…
The Holstein model of spinless fermions interacting with dispersionless phonons in one dimension is studied by a Green's function Monte Carlo technique. The ground state energy, first fermionic excited state, density wave correlations, and…
Motivated by recent experiments exploring the spin-orbit-coupled magnetism in $4d$- and $5d$-band transition metal oxides, we study magnetic interactions in Ir- and Rh-based compounds. In these systems, the comparable strength of spin-orbit…
We theoretically study a spin Hamiltonian for spin-orbit-coupled ferromagnets on the honeycomb lattice. We find that the effective Hamiltonian for magnons, a quanta of spin-wave excitations from ordered states, is equivalent to the Haldane…
Pressure-temperature phase diagram of the organic Mott insulator $\kappa$-(ET)$_2$Cu$_2$(CN)$_3$, a model system of the spin liquid on triangular lattice, has been investigated by $^1$H NMR and resistivity measurements. The spin-liquid…
Moir\'e superlattices formed in two-dimensional semiconductor heterobilayers provide a new realization of Hubbard model physics in which the number of electrons per effective atom can be tuned at will. We report on an exact diagonalization…
We construct an effective Hamiltonian for the motion of electrons among the transition metal ions of ordered double perovskites like Sr2FeMoO6. in which strong intra-atomic Coulomb repulsion U is present in only one of the inequivalent…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
Quantum phase transitions in metals are often accompanied by violations of Fermi liquid behavior in the quantum critical regime. Particularly fascinating are transitions beyond the Landau-Ginzburg-Wilson concept of a local order parameter.…