相关论文: Atomistic simulation of Mott transition in fluid m…
The interaction-driven evolution from a Fermi liquid to a Mott insulator is a hallmark of strongly correlated fermion systems. In this work, we present a {\it numerically unbiased} study of such metal-to-insulator crossover in the…
We study the low energy behavior of the one dimensional Hubbard model across the Mott metal-insulator phase transition in an external magnetic field. In particular we calculate elements of the dressed charge matrix at the critical point of…
Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
We discuss the successes of the dynamical mean field (DMF) approach to metal insulator transitions in both the clean and the disordered limit. In the latter case, standard DMF equations are generalized in order to incorporate both the…
The doping induced insulator-metal transition in $La_{1-x}Sr_{x}TiO_{3}$ is studied using the ab-initio LDA+DMFT method. Combining the LDA bandstructure for the actual, distorted structure found recently with multi-orbital DMFT to treat…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
The influence of short-range Coulomb correlations on the Mott transition in the single-band Hubbard model at half-filling is studied within cellular dynamical mean field theory for square and triangular lattices. Finite-temperature exact…
The density driven Mott transition is studied by means of Dynamical Mean-Field Theory in the Hubbard-Holstein model, where the Hubbard term leading to the Mott transition is supplemented by an electron-phonon (e-ph) term. We show that an…
Filling-control metal-insulator transition on the two-dimensional Hubbard model is investigated by using the correlator projection method, which takes into account momentum dependence of the free energy beyond the dynamical mean-field…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…
Mott quantum criticality is a central theme in correlated electron physics, observed in systems featuring both continuous zero-temperature transitions and those with finite-temperature critical endpoints. Within dynamical mean-field theory…
A nonperturbative quantum impurity solver is proposed based on a formally exact hierarchical equations of motion (HEOM) formalism for open quantum systems. It leads to quantitatively accurate evaluation of physical properties of strongly…
Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare on ab initio molecular dynamics (AIMD) timescales. Here, we…
We develop a generalization of the Kohn-Sham density functional theory (KS-DFT) + Hubbard $U$ (DFT+$U$) method to the excited-state regime. This has the form of Hubbard $U$ corrected linear-response time-dependent DFT, or `TDDFT+$U$'.…
The dimerized Kane-Mele model with/without the strong interaction is studied using analytical methods. The boundary of the topological phase transition of the model without strong interaction is obtained. Our results show that the…
We present a study of the attractive Hubbard model based on the dynamical mean field theory (DMFT) combined with the numerical renormalization group (NRG). For this study the NRG method is extended to deal with self-consistent solutions of…
The simulation of nuclear magnetic resonance (NMR) experiments is a notoriously difficult task, if many spins participate in the dynamics. The recently established dynamic mean-field theory for high-temperature spin systems (spinDMFT)…
We show that the Mott transition can be realized in a holographic model of a fermion with bulk mass, $m$, and a dipole interaction of coupling strength $p$. The phase diagram contains gapless, pseudo-gap and gapped phases and the first one…