arXiv subjects

Sergey Brener

Publications and source records attributed to Sergey Brener.

8 recordsLinked to original sources

arXiv2024

Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials

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-TaS$_2$, 1T-TiSe$_2$, 1H-NbS$_2$, 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-TaS$_2$ we report classical replica exchange and quantum path integral MD simulations, revealing the impact of thermal and quantum fluctuations on the CDW transition.

cond-mat.str-el↗

arXiv2023

Bypassing the lattice BCS-BEC crossover in strongly correlated superconductors: resilient coherence from multiorbital physics

Superconductivity emerges from the spatial coherence of a macroscopic condensate of Cooper pairs. Increasingly strong binding and localization of electrons into these pairs compromises the condensate's phase stiffness, thereby limiting critical temperatures -- a phenomenon known as the BCS-BEC crossover in lattice systems. In this study, we demonstrate enhanced superconductivity in a multiorbital model of alkali-doped fullerides (A$_3$C$_{60}$) that goes beyond the limits of the lattice BCS-BEC crossover. We identify that the interplay of strong correlations and multiorbital effects results in a localized superconducting state characterized by a short coherence length but robust stiffness and a domeless rise in critical temperature with increasing pairing interaction. To derive these insights, we introduce a new theoretical framework allowing us to calculate the fundamental length scales of superconductors, namely the coherence length ($\xi_0$) and the London penetration depth ($\lambda_{\mathrm{L}}$), even in presence of strong electron correlations.

cond-mat.str-el↗

arXiv2020

Dual fermion method as a prototype of generic reference-system approach for correlated fermions

We present a purely diagrammatic derivation of the dual fermion scheme [Phys. Rev. B 77 (2008) 033101]. The derivation makes particularly clear that a similar scheme can be developed for an arbitrary reference system provided it has the same interaction term as the original system. Thereby no restrictions are imposed by the locality of the reference problem or by the nature of the original problem as a lattice one. We present new arguments in favour of keeping the dual denominator in the expression for the lattice self-energy independently of the truncation of the dual interaction. As an example we present the computational results for the half-filled 2D Hubbard model with the choice of a $2\times2$ plaquette with periodic boundary conditions as a reference system. We observe that obtained results are in a good agreement with numerically exact lattice quantum Monte Carlo data.

cond-mat.str-el↗

arXiv2020

Detecting quantum critical points in the $t-t'$ Fermi-Hubbard model via complex network theory

A considerable success in phenomenological description of high-T$_{\rm c}$ 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 the transition point even on a small lattice, where long-range asymptotics of correlation functions cannot be accessed.

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arXiv2019

Josephson lattice model for phase fluctuations of local pairs in copper-oxide superconductors

We derive an expression for the effective Josephson coupling from the microscopic Hubbard model. It serves as a starting point for the description of phase fluctuations of local Cooper pairs in $d_{x^2-y^2}$-wave superconductors in the framework of an effective $XY$ model of plaquettes, the Josephson lattice. The expression for the effective interaction is derived by means of the local-force theorem, and it depends on local symmetry-broken correlation functions that we obtain using the cluster dynamical mean-field theory. Moreover, we apply the continuum limit to the Josephson lattice to obtain an expression for the gradient term in the Ginzburg-Landau theory and compare predicted London penetration depths and Kosterlitz-Thouless transition temperatures with experimental data for YBa$_2$Cu$_3$O$_{7-x}$.

cond-mat.str-el↗

arXiv2019

Exactly solvable model of strongly correlated $d$-wave superconductivity

We present an infinite-dimensional lattice of two-by-two plaquettes, the quadruple Bethe lattice, with Hubbard interaction and solve it exactly by means of the cluster dynamical mean-field theory. It exhibits a $d$-wave superconducting phase that is related to a highly degenerate point in the phase diagram of the isolated plaquette at that the groundstates of the particle number sectors $N=2,3,4$ cross. The superconducting gap is formed by the renormalized lower Slater peak of the correlated, hole-doped Mott insulator. We engineer parts of the interaction and find that pair hoppings between $X/Y$-momenta are the main two-particle correlations of the superconducting phase. The suppression of the superconductivity in the overdoped regime is caused by the diminishing of pair hopping correlations and in the underdoped regime by charge blocking. The optimal doping is $\sim 0.15$ at which the underlying normal state shows a Lifshitz transition. The model allows for different intra- and inter-plaquette hoppings that we use to disentangle superconductivity from antiferromagnetism as the latter requires larger inter-plaquette hoppings.

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arXiv2011

Superperturbation theory on the real-axis

In this article we formulate the superperturbation theory for the Anderson impurity model on the real axis. The resulting impurity solver allows to evaluate dynamical quantities without numerical analytical continuation by the maximum entropy method or Padé approximants. This makes the solver well suited to study multiplet effects in solids within the dynamical mean field theory. First examples including multi-orbital problems are discussed.

cond-mat.str-el↗

arXiv2008

Superperturbation solver for quantum impurity models

We present a very efficient solver for the general Anderson impurity problem. It is based on the perturbation around a solution obtained from exact diagonalization using a small number of bath sites. We formulate a perturbation theory which is valid for both weak and strong coupling and interpolates between these limits. Good agreement with numerically exact quantum Monte-Carlo results is found for a single bath site over a wide range of parameters. In particular, the Kondo resonance in the intermediate coupling regime is well reproduced for a single bath site and the lowest order correction. The method is particularly suited for low temperatures and alleviates analytical continuation of imaginary time data due to the absence of statistical noise compared to quantum Monte-Carlo impurity solvers.

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