| 1. |
- Bagrov, Andrey A., et al.
(författare)
-
Detecting quantum critical points in the t-t ' Fermi-Hubbard model via complex network theory
- 2020
-
Ingår i: Scientific Reports. - : NATURE RESEARCH. - 2045-2322. ; 10
-
Tidskriftsartikel (refereegranskat)abstract
- A considerable success in phenomenological description of high-Tc superconductors has been achieved within the paradigm of Quantum Critical Point (QCP)-a parental state of a variety of exotic phases that is characterized by dense entanglement and absence of well-defined quasiparticles. However, the microscopic origin of the critical regime in real materials remains an open question. On the other hand, there is a popular view that a single-band t-t ' Hubbard model is the minimal model to catch the main relevant physics of superconducting compounds. Here, we suggest that emergence of the QCP is tightly connected with entanglement in real space and identify its location on the phase diagram of the hole-doped t-t ' Hubbard model. To detect the QCP we study a weighted graph of inter-site quantum mutual information within a four-by-four plaquette that is solved by exact diagonalization. We demonstrate that some quantitative characteristics of such a graph, viewed as a complex network, exhibit peculiar behavior around a certain submanifold in the parametric space of the model. This method allows us to overcome difficulties caused by finite size effects and to identify precursors of the transition point even on a small lattice, where long-range asymptotics of correlation functions cannot be accessed.
|
|
| 2. |
- Danilov, Michael, et al.
(författare)
-
Degenerate plaquette physics as key ingredient of high-temperature superconductivity in cuprates
- 2022
-
Ingår i: npj Quantum Materials. - : Springer Science and Business Media LLC. - 2397-4648. ; 7:1
-
Tidskriftsartikel (refereegranskat)abstract
- We study the physics of high-temperature cuprate superconductors starting from the highly degenerate four-site plaquette of the t− t′− U Hubbard model as a reference system. The degeneracy causes strong fluctuations when a lattice of plaquettes is constructed. We show that there is a large binding energy between holes when a set of four plaquettes is considered. The next-nearest-neighbour hopping t′ plays a crucial role in the formation of these strongly bound electronic bipolarons whose coherence at lower temperature could be the explanation for superconductivity. A complementary approach is cluster dual fermion starting from a single degenerate plaquette, which contains the relevant short-ranged fluctuations from the beginning. It gives d-wave superconductivity as the leading instability under a reasonably broad range of parameters. The origin of the pseudogap is also discussed in terms of the coupling of degenerate plaquettes. Thus, some of the essential elements of cuprate superconductivity appear from the local plaquette physics.
|
|
| 3. |
- Schobert, Arne, et al.
(författare)
-
Ab initio electron-lattice downfolding : Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
- 2024
-
Ingår i: SciPost Physics. - 2542-4653. ; 16:2
-
Tidskriftsartikel (refereegranskat)abstract
- The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in systems with strong correlations. In this work, we show how downfolding approaches facilitate complexity reduction on the electronic side and thereby boost the simulation of electronic properties and nuclear motion—in particular molecular dynamics (MD) simulations. Three different downfolding strategies based on constraining, unscreening, and combinations thereof are benchmarked against full density functional calculations for selected charge density wave (CDW) systems, namely 1H-TaS2, 1T-TiSe2, 1H-NbS2, and a one-dimensional carbon chain. We find that the downfolded models can reproduce potential energy surfaces on supercells accurately and facilitate computational speedup in MD simulations by about five orders of magnitude in comparison to purely ab initio calculations. For monolayer 1H-TaS2 we report classical and path integral replica exchange MD simulations, revealing the impact of thermal and quantum fluctuations on the CDW transition.
|
|
