We discuss electronic properties and their evolution for the linear chain of
H2 molecules in the presence of a uniform external force
f acting along the chain. The system is described by an extended Hubbard model within a fully microscopic approach. Explicitly, the microscopic parameters describing the intra- and intersite Coulomb interactions are determined together with the hopping integrals, by optimizing simultaneously the system ground state energy and the single-particle wave functions in the correlated state. The many-body wave function is taken in the Jastrow form and the variational Monte Carlo (VMC) method is used in combination with an ab initio approach to determine the energy. Both the effective Bohr radii of the renormalized single-particle wave functions and the many-body wave function parameters are determined for each
f, which is the only external parameter in the whole analysis. Hence the evolution of the system can be analyzed in detail as a function of the equilibrium intermolecular distance, which in turn is determined for each
f value. The transition to the atomic state, including the Peierls distortion stability, can thus be studied in a systematic manner, particularly near the threshold of the dissociation of the molecular into an atomic chain. We also show that interelectronic correlations enhance the Peierls distortion. The computational reliability of the VMC approach is also estimated.
To understand the intriguing many-body states and effects in the correlated quantum materials, inference of the microscopic effective Hamiltonian from experiments constitutes an important yet very challenging inverse problem. Here we propose an unbiased and efficient approach learning the effective Hamiltonian through the many-body analysis of the measured thermal data. Our approach combines the strategies including the automatic gradient and Bayesian optimization with the thermodynamics many-body solvers including the exact diagonalization and the tensor renormalization group methods. We showcase the accuracy and powerfulness of the Hamiltonian learning by applying it firstly to the thermal data generated from a given spin model, and then to realistic experimental data measured in the spin-chain compound copper nitrate and triangular-lattice magnet TmMgGaO4. The present automatic approach constitutes a unified framework of many-body thermal data analysis in the studies of quantum magnets and strongly correlated materials in general.
This thesis reports on the microscopic investigation of antiferromagnetic order in Hubbard chains, realized with ultracold repulsively interacting fermions in an optical lattice. Extending a quantum gas microscope on spin resolution opened the possibility to Access the full charge and spin statistics of a strongly correlated fermionic many body system. Using this technique, we measured antiferromagnetic correlations over distances up to three lattice sites. Starting with a repulsive degenerate two component mixture of 6Li atoms trapped in a single plane of a vertical lattice, we loaded the Atoms into one-dimensional tubes of a transverse optical superlattice. By adiabatically ramping up the lattice potential along the tubes, we isentropically entered the strongly correlated regime of the one-dimensional Fermi-Hubbard Hamiltonian. We spatially separated the two spin states into opposite sites of local double wells orthogonal to the direction of the lattice before single atom and site sensitive imaging. In this way we extracted the spin information of every single lattice site and were able to evaluate spin-spin correlations. The two component degenerate gases were produced with sub-Poissonian atom number fluctuations by magnetically driven evaporative cooling in vicinity of a Feshbach resonance, used to set the scattering length. The dependence of antiferromagnetic correlations on the driving superexchange coupling was experimentally investigated by varying the interparticle scattering length before loading the atoms into the optical lattice. Taking advantage of the underlying trapping potential of the optical lattice, which shaped the filling and the entropy of the gases, the influence of density excitations and different entropies on spin correlations was observed. By post-selecting the Hubbard chains based on their average filling and local atom number fluctuations, spin correlations corresponding to 58% of the zero temperature predictions in the Heisenberg regime were measured. By comparing the obtained antiferromagnetic correlations to Quantum-Monte-Carlo predictions for our System the lowest measured entropy per particle could be stated as s = 0.51(4)kB, clearly below the critical value of s = ln(2)kB, which is required to form longer ranged correlations. Below this critical entropy, in contrast to local density fluctuations, these spin correlations strongly depend on the entropy of the system. In the future, such a spin thermometer can be used to benchmark novel cooling techniques, which are required to enter the temperature regime of d-wave superconducting states. The access to the full particle and spin statistics will enable us to read out multi-point correlation functions, which characterize such exotic states of matter.