arXiv subjects

Juana Moreno

Publications and source records attributed to Juana Moreno.

At least 37 records · Page 2Linked to original sources

arXiv2016

A multi-orbital iterated perturbation theory for model Hamiltonians and real material-specific calculations of correlated systems

Perturbative schemes utilizing a spectral moment expansion are well known and extensively used for investigating the physics of model Hamiltonians and real material systems. The advantages they offer, in terms of being computationally inexpensive, with real frequency output at zero and finite temperatures, compensate for their deficiencies and offer a quick, qualitative analysis of the system behavior. In this work, we have developed a method, that can be classified as a multi-orbital iterative perturbation theory (MO-IPT) to study N-fold degenerate and non degenerate Anderson impurity models. As applications of the solver, we have combined the method with dynamical mean field theory to explore lattice models like the single orbital Hubbard model, covalent band insulator and the multi-orbital Hubbard model for density-density type interactions in different parameter regimes. The Hund's coupling effects in case of multiple orbitals is also studied. The limitations and quality of results are gauged through extensive comparison with data from the numerically exact continuous time quantum Monte Carlo method (hybridization expansion CTQMC). In general we observe that the agreement with CTQMC results gets better as we move away from particle-hole symmetry. We have integrated MO-IPT with density functional theory based electronic structure methods to study real material systems. As a test case, we have studied the classic, strongly correlated electronic material, SrVO$_3$. A comparison of density of states and photo emission spectrum (PES) with results obtained from different impurity solvers and experiments yields good agreement.

cond-mat.str-el↗

arXiv2015

Sign learning kink-based (SiLK) quantum Monte Carlo for molecular systems

The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H$_{2}$O, N$_2$, and F$_2$ molecules. The method is based on Feynman's path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem.

physics.comp-ph↗

arXiv2015

A first principles investigation of cubic BaRuO$_3$: A Hund's metal

A first-principles investigation of cubic-BaRuO$_3$, by combining density functional theory with dynamical mean-field theory and a hybridization expansion continuous time quantum Monte-Carlo solver, has been carried out. Non-magnetic calculations with appropriately chosen on-site Coulomb repulsion, $U$ and Hund's exchange, $J$, for single-particle dynamics and static susceptibility show that cubic-BaRuO$_3$ is in a spin-frozen state at temperatures above the ferromagnetic transition point. A strong red shift with increasing $J$ of the peak in the real frequency dynamical susceptibility indicates a dramatic suppression of the Fermi liquid coherence scale as compared to the bare parameters in cubic-BaRuO$_3$. The self-energy also shows clear deviation from Fermi liquid behaviour that manifests in the single-particle spectrum. Such a clean separation of energy scales in this system provides scope for an incoherent spin-frozen (SF) phase, that extends over a wide temperature range, to manifest in non-Fermi liquid behaviour and to be the precursor for the magnetically ordered ground state.

cond-mat.str-el↗

arXiv2015

Quantum critical dynamics of a magnetic impurity in a semiconducting host

We have investigated the finite temperature dynamics of the singlet to doublet continuous quantum phase transition in the gapped Anderson impurity model using hybridization expansion continuous time quantum Monte-Carlo. Using the self-energy and the longitudinal static susceptibility, we obtain a phase diagram in the temperature-gap plane. The separatrix between the low temperature local moment phase and the high temperature generalized Fermi liquid phase of this phase diagram is shown to be the lower bound of the critical scaling region of the zero gap quantum critical point of interacting type. We have computed the nuclear magnetic spin-lattice relaxation rate, the Knight shift and the Korringa ratio, which show strong deviations for any non-zero gap from the corresponding quantities in the gapless Kondo screened impurity case.

cond-mat.str-el↗

arXiv2015

What is the valence of Mn in Ga$_{1-x}$Mn$_x$N?

We investigate the current debate on the Mn valence in Ga$_{1-x}$Mn$_x$N, a diluted magnetic semiconductor (DMSs) with a potentially high Curie temperature. From a first-principles Wannier-function analysis, we unambiguously find the Mn valence to be close to $2+$ ($d^5$), but in a mixed spin configuration with average magnetic moments of 4$μ_B$. By integrating out high-energy degrees of freedom differently, we further derive for the first time from first-principles two low-energy pictures that reflect the intrinsic dual nature of the doped holes in the DMS: 1) an effective $d^4$ picture ideal for local physics, and 2) an effective $d^5$ picture suitable for extended properties. In the latter, our results further reveal a few novel physical effects, and pave the way for future realistic studies of magnetism. Our study not only resolves one of the outstanding key controversies of the field, but also exemplifies the general need for multiple effective descriptions to account for the rich low-energy physics in many-body systems in general.

cond-mat.mtrl-sci↗

arXiv2015

Study of multiband disordered systems using the typical medium dynamical cluster approximation

We generalize the typical medium dynamical cluster approximation to multiband disordered systems. Using our extended formalism, we perform a systematic study of the non-local correlation effects induced by disorder on the density of states and the mobility edge of the three-dimensional two-band Anderson model. We include inter-band and intra-band hopping and an intra-band disorder potential. Our results are consistent with the ones obtained by the transfer matrix and the kernel polynomial methods. We apply the method to K$_x$Fe$_{2-y}$Se$_2$ with Fe vacancies. Despite the strong vacancy disorder and anisotropy, we find the material is not an Anderson insulator. Our results demonstrate the application of the typical medium dynamical cluster approximation method to study Anderson localization in real materials.

cond-mat.dis-nn↗

arXiv2015

Cooling Atomic Gases With Disorder

Cold atomic gases have proven capable of emulating a number of fundamental condensed matter phenomena including Bose-Einstein condensation, the Mott transition, Fulde-Ferrell-Larkin-Ovchinnikov pairing and the quantum Hall effect. Cooling to a low enough temperature to explore magnetism and exotic superconductivity in lattices of fermionic atoms remains a challenge. We propose a method to produce a low temperature gas by preparing it in a disordered potential and following a constant entropy trajectory to deliver the gas into a non-disordered state which exhibits these incompletely understood phases. We show, using quantum Monte Carlo simulations, that we can approach the Neél temperature of the three-dimensional Hubbard model for experimentally achievable parameters. Recent experimental estimates suggest the randomness required lies in a regime where atom transport and equilibration are still robust.

cond-mat.quant-gas↗

arXiv2014

Ferromagnetic phase in the polarized two-species bosonic Hubbard Model

We recently studied a doped two-dimensional bosonic Hubbard model with two hard-core species, with different masses, using quantum Monte Carlo simulations [Phys. Rev. B 88, 161101(R) (2013)]. Upon doping away from half-filling, we find several distinct phases, including a phase-separated ferromagnet with Mott behavior for the heavy species and both Mott insulating and superfluid behaviors for the light species. Introducing polarization, an imbalance in the population between species, we find a fully phase-separated ferromagnet. This phase exists for a broad range of temperatures and polarizations. By using finite size scaling of the susceptibility, we find a critical exponent which is consistent with the two-dimensional Ising universality class. Significantly, since the global entropy of this phase is higher than that of the ferromagnetic phase with single species, its experimental observation in cold atoms may be feasible.

cond-mat.quant-gas↗

arXiv2014

Effective Cluster Typical Medium Theory for Diagonal Anderson Disorder Model in One- and Two-Dimensions

We develop a cluster typical medium theory to study localization in disordered electronic systems. Our formalism is able to incorporate non-local correlations beyond the local typical medium theory in a systematic way. The cluster typical medium theory utilizes the momentum resolved typical density of states and hybridization function to characterize the localization transition. We apply the formalism to the Anderson model of localization in one- and two-dimensions. In one dimension, we find that the critical disorder strength scales inversely with the linear cluster size with a power-law, $W_c \sim (1/L_c)^{1/ν}$; whereas in two dimensions, the critical disorder strength decreases logarithmically with the linear cluster size. Our results are consistent with previous numerical work and in agreement with the one-parameter scaling theory.

cond-mat.dis-nn↗

arXiv2014

Three Dimensional Edwards-Anderson Spin Glass Model in an External Field

We study the Edwards-Anderson model on a simple cubic lattice with a finite constant external field. We employ an indicator composed of a ratio of susceptibilities at finite wavenumbers, which was recently proposed to avoid the difficulties of a zero momentum quantity, for capturing the spin glass phase transition. Unfortunately, this new indicator is fairly noisy, so a large pool of samples at low temperature and small external field are needed to generate results with sufficiently small statistical error for analysis. We thus implement the Monte Carlo method using graphics processing units to drastically speedup the simulation. We confirm previous findings that conventional indicators for the spin glass transition, including the Binder ratio and the correlation length do not show any indication of a transition for rather low temperatures. However, the ratio of spin glass susceptibilities do show crossing behavior, albeit a systematic analysis is beyond the reach of the present data. This calls for a more thorough study of the three-dimension Edwards-Anderson model in an external field.

cond-mat.stat-mech↗

arXiv2013

Parallel Tempering Simulation of the three-dimensional Edwards-Anderson Model with Compact Asynchronous Multispin Coding on GPU

Monte Carlo simulations of the Ising model play an important role in the field of computational statistical physics, and they have revealed many properties of the model over the past few decades. However, the effect of frustration due to random disorder, in particular the possible spin glass phase, remains a crucial but poorly understood problem. One of the obstacles in the Monte Carlo simulation of random frustrated systems is their long relaxation time making an efficient parallel implementation on state-of-the-art computation platforms highly desirable. The Graphics Processing Unit (GPU) is such a platform that provides an opportunity to significantly enhance the computational performance and thus gain new insight into this problem. In this paper, we present optimization and tuning approaches for the CUDA implementation of the spin glass simulation on GPUs. We discuss the integration of various design alternatives, such as GPU kernel construction with minimal communication, memory tiling, and look-up tables. We present a binary data format, Compact Asynchronous Multispin Coding (CAMSC), which provides an additional $28.4\%$ speedup compared with the traditionally used Asynchronous Multispin Coding (AMSC). Our overall design sustains a performance of 33.5 picoseconds per spin flip attempt for simulating the three-dimensional Edwards-Anderson model with parallel tempering, which significantly improves the performance over existing GPU implementations.

cond-mat.dis-nn↗

arXiv2013

Complex phases in the doped two-species bosonic Hubbard Model

We study a two-dimensional bosonic Hubbard model with two hard-core species away from half filling using Quantum Monte Carlo simulations. The model includes a repulsive interspecies interaction and different nearest-neighbor hopping terms for the two species. By varying the filling we find a total of five distinct phases, including a normal liquid phase at higher temperature, and four different phases at lower temperature. We find an anti-ferromagnetically ordered Mott insulator and a region of coexistent anti-ferromagnetic and superfluid phases near half filling. Further away from half filling the phase diagram displays a superfluid phase and a novel phase inside the superfluid region at even lower temperatures. In this novel phase separated region, the heavy species has a Mott behavior with integer filling, while the lighter species shows phase separated Mott and superfluid behaviors.

cond-mat.quant-gas↗

arXiv2013

Evolution of the Superconductivity Dome in the two dimensional Hubbard Model

In a recent publication [Chen et al., Phys. Rev. B 86, 165136 (2012)], we identified a line of Lifshitz transition points separating the Fermi liquid and pseudogap regions in the hole-doped two dimensional Hubbard model. Here we extend the study to further determine the superconducting transition temperature in the phase diagram. By means of large-scale dynamical cluster quantum Monte Carlo simulations, we are able to identify the evolution of the d-wave superconducting dome in the hole-dope side of the phase diagram, with next-nearest-neighbor hopping (t'), chemical potential and temperature as control parameters. To obtain the superconducting transition temperature Tc, we employ two-particle measurements of the pairing susceptibilities. As t' goes from positive to negative values, we find the d-wave projected irreducible pairing vertex function is enhanced, and the curvature of its doping dependence changes from convex to concave, which fixes the position of the maximum superconducting temperature at the same filling (n close to 0.85) and constraints the dome from precisely following the Lifshitz line. We furthermore decompose the irreducible vertex function into fully irreducible, charge and spin components via the parquet equations, and consistently find that the spin component dominates the pairing vertex function in the doping range where the dome is located. Our investigations deepen the understanding of the phase diagram of the two dimensional Hubbard model.

cond-mat.supr-con↗

arXiv2013

First-Principle Wannier function analysis of the electronic structure of PdTe: Weaker magnetism and superconductivity

We report a first-principles Wannier function study of the electronic structure of PdTe. Its electronic structure is found to be a broad three-dimensional Fermi surface with highly reduced correlations effects. In addition, the higher filling of the Pd $d$-shell, its stronger covalency resulting from the closer energy of the Pd-$d$ and Te-$p$ shells, and the larger crystal field effects of the Pd ion due to its near octahedral coordination all serve to weaken significantly electronic correlations in the particle-hole (spin, charge, and orbital) channel. In comparison to the Fe Chalcogenide e.g., FeSe, we highlight the essential features (quasi-two-dimensionality, proximity to half-filling, weaker covalency, and higher orbital degeneracy) of Fe-based high-temperature superconductors.

cond-mat.supr-con↗

arXiv2013

Unconventional superconductivity on the triangular lattice Hubbard model

Using large-scale dynamical cluster quantum Monte Carlo simulations, we explore the unconventional superconductivity in the hole-doped Hubbard model on the triangular lattice. Due to the interplay of electronic correlations, geometric frustration, and Fermi surface topology, we find a doubly degenerate singlet pairing state at an interaction strength close to the bare bandwidth. Such an unconventional superconducting state is mediated by antiferromagnetic spin fluctuations along the $Γ$-$K$ direction, where the Fermi surface is nested. An exact decomposition of the irreducible particle-particle vertex further confirms the dominant component of the effective pairing interaction comes from the spin channel. Our findings provide support for chiral $d +i d$ superconductivity in water-intercalated sodium cobaltates Na$_{x}$CoO$_{2} \cdot y$H$_{2}$O, as well as insight into the superconducting phases of the organic compounds $κ$-(ET)$_{2}$X and Pd(dmit)$_{2}$.

cond-mat.str-el↗

arXiv2013

Phase diagram of the Bose-Hubbard model on a ring-shaped lattice with tunable weak links

Motivated by recent experiments on toroidal Bose-Einstein condensates in all-optical traps with tunable weak links, we study the one-dimensional Bose-Hubbard model on a ring-shaped lattice with a small region of weak hopping integrals using quantum Monte Carlo simulations. Besides the usual Mott insulating and superfluid phases, we find a phase which is compressible but non superfluid with a local Mott region. This `local Mott' phase extends in a large region of the phase diagram. These results suggest that the insulating and conducting phases can be tuned by a local parameter which may provide a new insight to the design of atomtronic devices.

cond-mat.quant-gas↗

arXiv2013

The Boson-Hubbard Model on a Kagome Lattice with Sextic Ring-Exchange Terms

High order ring-exchange interactions are crucial for the study of quantum fluctuations on highly frustrated systems. We present the first exact quantum Monte Carlo study of a model of hard-core bosons with sixth order ring-exchange interactions on a two-dimensional kagome lattice. By using the Stochastic Green Function algorithm, we show that the system becomes unstable in the limit of large ring-exchange interactions. It undergoes a phase separation at all fillings, except at 1/3 and 2/3 fillings for which the superfluid density vanishes and an unusual mixed valence bond and charge density ordered solid is formed.

cond-mat.quant-gas↗

arXiv2012

Lifshitz Transition in the Two Dimensional Hubbard Model

Using large-scale dynamical cluster quantum Monte Carlo simulations, we study the Lifshitz transition of the two dimensional Hubbard model with next-nearest-neighbor hopping ($t'$), chemical potential and temperature as control parameters. At $t'\le0$, we identify a line of Lifshitz transition points associated with a change of the Fermi surface topology at zero temperature. In the overdoped region, the Fermi surface is complete and electron-like; across the Lifshitz transition, the Fermi surface becomes hole-like and develops a pseudogap. At (or very close to) the Lifshitz transition points, a van Hove singularity in the density of states crosses the Fermi level. The van Hove singularity occurs at finite doping due to correlation effects, and becomes more singular when $t'$ becomes more negative. The resulting temperature dependence on the bare d-wave pairing susceptibility close to the Lifshitz points is significantly different from that found in the traditional van Hove scenarios. Such unambiguous numerical observation of the Lifshitz transition at $t'\le0$ extends our understanding of the quantum critical region in the phase diagram, and shines lights on future investigations of the nature of the quantum critical point in the two dimensional Hubbard model.

cond-mat.str-el↗