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Results for “density matrix renormalization group”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Time-dependent approach to inelastic scattering spectroscopies in and away from equilibrium: Beyond perturbation theory

We propose a nonperturbative numerical approach to calculate the spectrum of a many-body Hamiltonian with time and momentum resolution by exactly recreating a scattering event using the time-dependent Schrödinger equation. Akin to an actual inelastic scattering experiment, we explicitly account for the incident and scattered particles (e.g., photons, neutrons, electrons, etc.) in the Hamiltonian and obtain the spectrum by measuring the energy and momentum lost by the particle after interacting with the sample. We illustrate the method by calculating the spin excitations of a Mott-insulating Hubbard chain after a sudden quench with the aid of the time-dependent density matrix renormalization group method. Our formalism can be applied to different forms of spectroscopies, such as neutron and Compton scattering and electron-energy-loss spectroscopy, as an example.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

High-pressure inelastic neutron scattering study of the anisotropic S = 1 spin chain [ Ni ( HF 2 ) ( 3 - Clpyradine ) 4 ] B F 4

[Ni(HF 2 )(3-Clpyradine) 4 ]BF 4 (NBCT) is a one-dimensional, S=1 spin-chain material that shows no long-range magnetic order down to thermometer temperatures of 0.1 K. Previous ambient pressure inelastic neutron scattering experiments identified NBCT to be in the large-D quantum paramagnetic phase of the D/J phase diagram, where D is the axial single-ion anisotropy and J is the intrachain superexchange. In this work, we extend the previous experiments to a hydrostatic pressure of 0.9 GPa. By comparing to density matrix renormalization group calculations, we find D/J increases from 1.5 to 3.2 as pressure increases from 0 GPa to 0.9 GPa, which pushes the system further into the large-D phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Doped Mott insulators in the triangular-lattice Hubbard model

Here we investigate the evolution of the Mott insulators in the triangular lattice Hubbard Model, as a function of hole doping δ in both the strong and intermediate coupling limits. Using the advanced density matrix renormalization group (DMRG) method, at light hole doping δ ≲ 10%, we find a significant difference between strong and intermediate couplings. Notably, at intermediate coupling an unusual metallic state emerges, with short ranged spin correlations but long ranged spin-chirality order. Moreover, no clear Fermi surface or wave vector is observed, this chiral metal also exhibits staggered loop current, which breaks the translational symmetry. These features disappear on increasing interaction strength or on further doping. At strong coupling, the 120 degree magnetic order of the insulating magnet persists for light doping, and produces hole pockets with a well-defined Fermi surface. On further doping, δ ≈ 10%~20% SDW order and coherent hole Fermi pockets are found at both strong and intermediate couplings. At even higher doping δ ≳ 20%, the SDW order is suppressed and the spin-singlet Cooper pair correlations are simultaneously enhanced. We also briefly comment on the strong particle-hole asymmetry of the model.

36 MATERIALS SCIENCE↗
DOE OSTI2022

π phase shift across stripes in a charge density wave system

Many strongly correlated materials are characterized by deeply intertwined charge and spin order. Besides their high superconducting transition temperatures, one of the central features of these complex patterns in cuprates is a phase shift which occurs across lines of decreased hole density. That is, when doped away from their antiferromagnetic phase, the additional charge is not distributed uniformly, but rather in “stripes.” The sublattices preferentially occupied by up and down spin are reversed across these stripes, a phenomenon referred to as a “π phase shift.” Many of the spin-charge patterns, including the π phase shift, are reproduced by density matrix renormalization group and quantum Monte Carlo calculations of simplified tight binding (repulsive Hubbard) models. In this paper we demonstrate that this sublattice reversal is generic by considering the corresponding phenomenon in the attractive Hubbard Hamiltonian, where a charge density wave phase forms at half filling. Here, we introduce charge stripes via an appropriate local chemical potential; measurements of charge correlation across the resulting lines of lowered density reveal a clear π phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

How quantum phases on cylinders approach the two-dimensional limit

We consider the properties of $T$ = $0$ quantum phases of matter - especially superconducting and analogous spin-liquid phases - on infinite cylinders of width $L$ ⊥ and analyze the ways in which the $L$ ⊥ → ∞ (two-dimensional, 2d) limit is approached. This problem is interesting in its own right but is particularly important in the context of extrapolating accessible density matrix renormalization group (DMRG) results on model strongly interacting problems to the desired 2d limit. In conclusion, various methods for drawing firm conclusions about the quantum phases in 2d from relatively small $L$ ⊥ results are illustrated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Singlet, triplet, and pair density wave superconductivity in the doped triangular-lattice moiré system

Recent experimental progress has established the twisted bilayer transition metal dichalcogenide (TMD) as a highly tunable platform for studying many-body physics. Particularly, the homobilayer TMDs under displacement field are believed to be described by a generalized triangular-lattice Hubbard model with a spin-dependent hopping phase θ. To explore the effects of θ on the system, we perform density matrix renormalization group calculations for the relevant triangular lattice t-J model. By changing θ at small hole doping, we obtain a region of quasi-long-range superconducting order coexisting with charge and spin density wave within 0 < θ < π/3. The superconductivity is composed of a dominant spin singlet d-wave and a subdominant triplet p-wave pairing. Intriguingly, the S z = ±1 triplet pairing components feature pair-density waves. In addition, we find a region of triplet superconductivity coexisting with charge-density wave and ferromagnetism within π/3 < θ < 2π/3, which is related to the former phase at smaller θ by a combined operation of spin-flip and gauge transformation. Furthermore, our findings provide insights and directions for experimental search for exotic superconductivity in twisted TMD systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Minimal one-dimensional model of bad metal behavior from fast particle-hole scattering

A strongly interacting plasma of linearly dispersing electron and hole excitations in two spatial dimensions (2D), also known as a Dirac fluid, can be captured by relativistic hydrodynamics and shares many universal features with other quantum critical systems. Here, we propose a one-dimensional (1D) model to capture key aspects of the 2D Dirac fluid while including lattice effects and being amenable to nonperturbative computation. When interactions are added to the Dirac-like 1D dispersion without opening a gap, we show that this kind of irrelevant interaction is able to preserve Fermi-liquid-like quasiparticle features while relaxing a zero-momentum charge current via collisions between particle-hole excitations, leading to resistivity that is linear in temperature via a mechanism previously discussed for large-diameter metallic carbon nanotubes. We further provide a microscopic lattice model and obtain numerical results via density-matrix renormalization group simulations, which support the above physical picture. The limits on such fast relaxation at strong coupling are of considerable interest because of the ubiquity of bad metals in experiments.

1-dimensional systems↗
DOE OSTI2022

Accurate localization of Kosterlitz-Thouless-type quantum phase transitions for one-dimensional spinless fermions

We investigate the charge-density wave (CDW) transition for one-dimensional spinless fermions at half band filling with nearest-neighbor electron transfer amplitude t and interaction V. The model is equivalent to the anisotropic XXZ Heisenberg model for which the Bethe Ansatz provides an exact solution. For V>V c =2t, the CDW order parameter and the single-particle gap are finite but exponentially small, as is characteristic for a Kosterlitz-Thouless transition. It is notoriously difficult to locate such infinite-order phase transitions in the phase diagram using approximate analytical and numerical approaches. Second-order Hartree-Fock theory is qualitatively applicable for all interaction strengths, and predicts the CDW transition to occur at V$^{(2)}_{c,2}$≈1.5t. Second-order Hartree Fock theory is almost variational because the density of quasiparticle excitations is small. We apply the density-matrix renormalization group (DMRG) for periodic boundary conditions for system sizes up to 514 sites, which permits a reliable extrapolation of all physical quantities to the thermodynamic limit, apart from the critical region. We investigate the ground-state energy, the gap, the order parameter, the momentum distribution, the quasiparticle density, and the density-density correlation function to locate V c from the DMRG data. In conclusion, tracing the breakdown of the Luttinger liquid and the peak in the quasiparticle density at the band edge permits us to reproduce V c with an accuracy of one percent.

1-dimensional spin chains↗
DOE OSTI2023

Enhanced superconductivity by near-neighbor attraction in the doped extended Hubbard model

A recent experiment has unveiled an anomalously strong electron-electron attraction in the one-dimensional copper-oxide chain Ba 2–x Sr x CuO 3+δ . While the effect of the near-neighbor electron attraction V in the one-dimensional extended Hubbard chain has been examined recently, its effect in the Hubbard model beyond the one-dimensional chain remains unclear. Here, in this work, we report a density matrix renormalization group study of the extended Hubbard model on long four-leg cylinders on the square lattice. We find that the near-neighbor electron attraction V can notably enhance the long-distance superconducting correlations while simultaneously suppressing the charge-density-wave (CDW) correlations. Specifically, for a modestly strong electron attraction, the superconducting correlations become dominant over the CDW correlations with a Luttinger exponent K sc ~1 and strong divergent superconducting susceptibility. Our results provide a promising way to realize long-range superconductivity in the doped Hubbard model. The relevance of our numerical results to cuprate materials is also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Superconductivity in the lightly doped Hubbard model on the cylindrical honeycomb lattice

Here, we have performed large-scale density-matrix renormalization group studies of the lightly doped Hubbard model on the honeycomb lattice on long three- and four-leg cylinders. We find that the ground state of the system upon lightly doping is consistent with that of a superconducting state with coexisting quasi-long-range superconducting and charge density wave orders. Both the superconducting and charge density wave correlations decay as a power law at long distances with corresponding exponents 𝐾 𝑠⁢𝑐 < 2 and 𝐾 𝑐 < 2. On the contrary, the spin-spin and single-particle correlations decay exponentially, although with relatively long correlation lengths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

BCS-BEC crossover in a (t 2g ) 4 excitonic magnet

The condensation of spin-orbit-induced excitons in t 2 g 4 electronic systems is attracting considerable attention. At large Hubbard U , antiferromagnetism was proposed to emerge from the Bose-Einstein Condensation (BEC) of triplons ( J eff = 1 ). Furthermore, we show that even at intermediate U regimes, the spin-orbit exciton condensation is possible leading also to staggered magnetic order. The canonical electron-hole excitations (excitons) transform into local triplon excitations at large U , and this BEC strong coupling regime is smoothly connected to the intermediate U excitonic insulator region. We solved the degenerate three-orbital Hubbard model with spin-orbit coupling ( λ ) in one dimension using the density matrix renormalization group, while in two dimensions we use the Hartree-Fock approximation (HFA). Employing these techniques, we provide the full λ versus U phase diagrams for both one- and two-dimensional lattices. Our main result is that at intermediate Hubbard U , increasing λ at fixed U the system transitions from an incommensurate spin-density-wave metal to a Bardeen-Cooper-Schrieffer (BCS) excitonic insulator, with coherence length r coh of O ( a ) and O ( 10 a ) in 1 d and 2 d , respectively, with a being the lattice spacing. Further increasing λ , the system eventually crosses over to the BEC limit (with r coh ≪ a ).

1-dimensional systems↗
DOE OSTI2020

Inelastic neutron scattering study of the anisotropic S = 1 spin chain [ Ni ( HF 2 ) ( 3 – Clpyridine ) 4 ] BF 4

[Ni(HF 2 )(3–Clpyridine) 4 ]BF 4 (NBCT) is a one-dimensional, S = 1 spin chain material that shows no magnetic neutron Bragg peaks down to temperatures of 0.1 K. Previous work identified NBCT as being in the Haldane phase and near a quantum phase transition as a function of D/J to the large-D quantum paramagnet phase (QPM), where D is the axial single-ion anisotropy and J is the intrachain superexchange. Herein, inelastic neutron scattering results are presented on partially deuterated, 11B-enriched NBCT polycrystalline samples in zero magnetic field and down to temperatures of 0.3 K. Comparison to density matrix renormalization group calculations yields D/J = 1.51 and a significant rhombic single-ion anisotropy E (E/D ≈ 0.03, E/J ≈ 0.05). Here, these D, J, and E values place NBCT in the large-D QPM phase but precipitously near a quantum phase transition to a long-range ordered phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantum Melting of Generalized Wigner Crystals in Transition Metal Dichalcogenide Moiré Systems

The generalized Wigner crystal (GWC) is a novel quantum phase of matter driven by further-range interaction at fractional fillings of a lattice. The role of further-range interaction as the driver for the incompressible state is akin to the Wigner crystal. On the other hand, the significant role of commensurate filling is akin to the Mott insulator. Recent progress in simulator platforms presents unprecedented opportunities to investigate quantum melting in the strongly interacting regime through synergy between theory and experiments. However, the earlier theory literature presents diverging predictions. We study the quantum freezing of GWC through large-scale density matrix renormalization group simulations of a triangular lattice extended Hubbard model. We find a single first-order phase transition between the Fermi liquid and the √3×√3 GWC state. Furthermore, the GWC state shows long-range antiferromagnetic 120° Néel order. Our results present the simplest answers to the question of the quantum phase transition into the GWC phase and the properties of the GWC phase.

Density matrix renormalization group↗
DOE OSTI2021

Origin of the magnetic and orbital ordering in α-Sr 2 CrO 4

Motivated by recent experimental progress in transition metal oxides with the K 2 NiF 4 structure, in this study we investigate the magnetic and orbital ordering in α-Sr 2 CrO 4 . Using first principles calculations, first we derive a three-orbital Hubbard model, which reproduces the ab initio band structure near the Fermi level. The unique reverse splitting of t 2g orbitals in α-Sr 2 CrO 4 , with the 3d 2 electronic configuration for the Cr 4+ oxidation state, opens up the possibility of orbital ordering in this material. Using real-space Hartree-Fock for multi-orbital systems, we constructed the ground state phase diagram for the two dimensional compound α-Sr 2 CrO 4 . We found stable ferromagnetic, antiferromagnetic, antiferro-orbital, and staggered orbital stripe ordering in robust regions of the phase diagram. Furthermore, using the density matrix renormalization group method for two-leg ladders with the realistic hopping parameters of α-Sr 2 CrO 4 , we explore magnetic and orbital ordering for experimentally relevant interaction parameters. Again, we find a clear signature of antiferromagnetic spin ordering along with antiferro-orbital ordering at moderate to large Hubbard interaction strength. We also explore the orbital-resolved density of states with Lanczos, predicting insulating behavior for the compound α-Sr 2 CrO 4 , in agreement with experiments. Finally, an intuitive understanding of the results is provided based on a hierarchy between orbitals, with d xy driving the spin order, while electronic repulsion and the effective one dimensionality of the movement within the d xz and d yz orbitals driving the orbital order.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Strain-Induced Quantum Phase Transitions in Magic-Angle Graphene

In this work, we investigate the effect of uniaxial heterostrain on the interacting phase diagram of magic-angle twisted bilayer graphene. Using both self-consistent Hartree-Fock and density-matrix renormalization group calculations, we find that small strain values (ε~0.1%-0.2%) drive a zero-temperature phase transition between the symmetry-broken "Kramers intervalley-coherent" insulator and a nematic semimetal. The critical strain lies within the range of experimentally observed strain values, and we therefore predict that strain is at least partly responsible for the sample-dependent experimental observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Possible continuous transition from fractional quantum Hall to stripe phase at ν e = 7 / 3

We study the phase diagram of the ν e = 7/3 state in the N=1 Landau level in the presence of band mass anisotropy. Using the density matrix renormalization group on an infinite cylinder geometry, we find a continuous transition from the topologically ordered Laughlin fractional quantum Hall state to a stripe phase with a period of approximately five and a half magnetic lengths. The transition is driven by the condensation of the magnetoroton mode which becomes gapless at the critical point. We interpret the transition within the composite-boson theory as the onset of stripe order in a superfluid background, resulting from the roton mode going soft.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modern quantum chemistry with [Open]Molcas

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree–Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Strong Kitaev Interaction in BaCo 2⁢ (AsO 4 ) 2

The inelastic neutron scattering results and their analysis unequivocally point to a dominant Kitaev interaction in the honeycomb-lattice cobaltate BaCo 2 ⁢(AsO 4 ) 2 . Our anisotropic-exchange model closely describes all available neutron scattering data in the material’s field-polarized phase. Furthermore, the density-matrix renormalization group results for our model are in close accord with the unusual double-zigzag magnetic order and the low in-plane saturation field of BaCo 2 ⁢(AsO 4 ) 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗