Exact Quantum Monte Carlo Calculations Research Articles

Collective interlayer pairing and pair superfluidity in vertically stacked layers of dipolar excitons

Layered bosonic dipolar fluids have been suggested to host a condensate of interlayer molecular bound states. However, experimental observation has remained elusive. Motivated by two recent experimental works [C. Hubert et al., Phys. Rev. X9, 021026 (2019) and D. J. Choksy et al., Phys. Rev. B 103, 045126 (2021)], we theoretically study, using numerically exact quantum Monte Carlo calculations, the experimental signatures of collective interlayer pairing in vertically stacked indirect exciton (IX) layers. We find that IX energy shifts associated with each layer evolve nontrivially as a function of density imbalance following a nonmonotonic trend with a jump discontinuity at density balance, identified with the interlayer IX molecule gap. This behavior discriminates between the superfluidity of interlayer bound pairs and independent dipole condensation in distinct layers. Considering finite temperature and finite density imbalance conditions, we find a cascade of Berezinskii-Kosterlitz-Thouless (BKT) transitions, initially into a pair superfluid and only then, at lower temperatures, into complete superfluidity of both layers. Our results may provide a theoretical interpretation of existing experimental observations in GaAs double quantum well (DQW) bilayer structures. Furthermore, to optimize the visibility of pairing dynamics in future studies, we present an analysis suggesting realistic experimental settings in GaAs and transition metal dichalcogenide (TMD) bilayer DQW heterostructures where collective interlayer pairing and pair superfluidity can be clearly observed.

Dimensional crossover and phase transitions in coupled chains: Density matrix renormalization group results

Quasi-one-dimensional (Q1D) systems, i.e., three- and two-dimensional (3D/2D) arrays composed of weakly coupled one-dimensional lattices of interacting quantum particles, exhibit rich and fascinating physics. They are studied across various areas of condensed matter and ultracold atomic lattice-gas physics, and are often marked by dimensional crossover as the coupling between one-dimensional systems is increased or temperature decreased, i.e., the Q1D system goes from appearing largely 1D to largely 3D. Phase transitions occurring along the crossover can strongly enhance this effect. Understanding these crossovers and associated phase transitions can be challenging due to the very different elementary excitations of 1D systems compared to higher-dimensional ones. In the present work, we combine numerical matrix product state (MPS) methods with mean-field (MF) theory to study paradigmatic cases of dimensional crossovers and the associated phase transitions in systems of both hard-core and soft-core lattice bosons, with relevance to both condensed matter physics and ultracold atomic gases. We show that the superfluid-to-insulator transition is a first order one, as opposed to the isotropic cases and calculate transition temperatures for the superfluid states, finding excellent agreement with analytical theory. At the same time, our MPS+MF approach keeps functioning well where the current analytical framework cannot be applied. We further confirm the qualitative and quantitative reliability of our approach by comparison to exact quantum Monte Carlo calculations for the full 3D arrays.

Superconductivity, pseudogap, and phase separation in topological flat bands

We study a two-dimensional model of an isolated narrow topological band at partial filling with local attractive interactions. Numerically exact quantum Monte Carlo calculations show that the ground state is a superconductor with a critical temperature that scales nearly linearly with the interaction strength. We also find a broad pseudogap regime at temperatures above the superconducting phase that exhibits strong pairing fluctuations and a tendency towards electronic phase separation; introducing a small nearest neighbor attraction suppresses superconductivity entirely and results in phase separation. We discuss the possible relevance of superconductivity in this unusual regime to the physics of flat band moir\'{e} materials, and as a route to designing higher temperature superconductors.

Tan's Contact for Trapped Lieb-Liniger Bosons at Finite Temperature.

The universal Tan relations connect a variety of microscopic features of many-body quantum systems with two-body contact interactions to a single quantity, called the contact. The latter has become pivotal in the description of quantum gases. We provide a complete characterization of the Tan contact of the harmonically trapped Lieb-Liniger gas for arbitrary interactions and temperature. Combining thermal Bethe ansatz, local-density approximation, and exact quantum MonteCarlo calculations, we show that the contact is a universal function of only two scaling parameters, and determine the scaling function. We find that the temperature dependence of the contact, or equivalently the interaction dependence of the entropy, displays a maximum. The presence of this maximum provides an unequivocal signature of the crossover to the fermionized regime and it is accessible in current experiments.

Localization of Interacting Dirac Fermions.

Using exact quantum MonteCarlo calculations, we examine the interplay between localization of electronic states driven by many-body correlations and that by randomness in a two-dimensional system featuring linearly vanishing density of states at the Fermi level. A novel disorder-induced nonmagnetic insulating phase is found to emerge from the zero-temperature quantum critical point separating a semimetal and a Mott insulator. Within this phase, a phase transition from a gapless Anderson-like insulator to a gapped Mott-like insulator is identified. Implications of the phase diagram are also discussed.

Analytical approach to the Bose-polaron problem in one dimension

We discuss the ground state properties of a one-dimensional bosonic system doped with an impurity (the so-called Bose polaron problem). We introduce a formalism that allows us to calculate analytically the thermodynamic zero-temperature properties of this system with weak and moderate boson-boson interaction strengths for any boson-impurity interaction. Our approach is validated by comparing to exact quantum Monte Carlo calculations. In addition, we test the method in finite size systems using numerical results based upon the similarity renormalization group. We argue that the introduced approach provides a simple analytical tool for studies of strongly interacting impurity problems in one dimension.

Manipulating the magnetic state of a carbon nanotube Josephson junction using the superconducting phase

The magnetic state of a quantum dot attached to superconducting leads is experimentally shown to be controlled by the superconducting phase difference across the dot. This is done by probing the relation between the Josephson current and the superconducting phase difference of a carbon nanotube junction whose Kondo energy and superconducting gap are of comparable size. It exhibits distinctively anharmonic behavior, revealing a phase mediated singlet to doublet transition. We obtain an excellent quantitative agreement with numerically exact quantum Monte Carlo calculations. This provides strong support that we indeed observed the finite temperature signatures of the phase controlled zero temperature level-crossing transition originating from strong local electronic correlations.

Predicting energies of small clusters from the inhomogeneous unitary Fermi gas

We investigate the inhomogeneous unitary Fermi gas and use the long-wavelength properties to predict the energies of small clusters of unitary fermions trapped in harmonic potentials. The large pairing gap and scale invariance place severe restrictions on the form of the density functional. We determine the relevant universal constants needed to constrain the functional from calculations of the bulk in oscillating external potentials. Comparing with exact Quantum Monte Carlo calculations, we find that the same functional correctly predicts the lack of shell closures for small clusters of fermions trapped in harmonic wells as well as their absolute energies. A rapid convergence to the bulk limit in three dimensions, where the surface to volume ratio is quite large, is demonstrated. The resulting functional can be tested experimentally, and is a key ingredient in predicting possible polarized superfluid phases and the properties of the unitary Fermi gas in optical lattices.

Interaction effects on topological phase transitions via numerically exact quantum Monte Carlo calculations

We theoretically study topological phase transitions in four generalized versions of the Kane-Mele-Hubbard model with up to $2\ifmmode\times\else\texttimes\fi{}{18}^{2}$ sites. All models are free of the fermion-sign problem allowing numerically exact quantum Monte Carlo (QMC) calculations to be performed to extremely low temperatures. We numerically compute the ${\mathbb{Z}}_{2}$ invariant and spin Chern number ${C}_{\ensuremath{\sigma}}$ directly from the zero-frequency single-particle Green's functions, and study the topological phase transitions driven by the tight-binding parameters at different on-site interaction strengths. The ${\mathbb{Z}}_{2}$ invariant and spin Chern number, which are complementary to each another, characterize the topological phases and identify the critical points of topological phase transitions. Although the numerically determined phase boundaries are nearly identical for different system sizes, we find strong system-size dependence of the spin Chern number, where quantized values are only expected upon approaching the thermodynamic limit. For the Hubbard models we considered, the QMC results show that correlation effects lead to shifts in the phase boundaries relative to those in the noninteracting limit, without any spontaneously symmetry breaking. The interaction-induced shift is nonperturbative in the interactions and cannot be captured within a ``simple'' self-consistent calculation either, such as Hartree-Fock. Furthermore, our QMC calculations suggest that quantum fluctuations from interactions stabilize topological phases in systems where the one-body terms preserve the ${D}_{3}$ symmetry of the lattice, and destabilize topological phases when the one-body terms break the ${D}_{3}$ symmetry.

Double peaks in the momentum distribution of cold polar molecules in the supersolid state

We study the checkerboard supersolid of hard-core bosonic polar molecules in a 2D square lattice. This supersolid shows a novel double-peak structure in the momentum distribution of bosons. The double peaks indicate coexistence of superfluidity and solidility. The corresponding peaks can be measured by the time-of-flight experiment and will become a clear evidence for the supersolid state. By exact quantum Monte Carlo calculations, we reveal temperature dependence of the momentum distribution in the supersolid phase. As a result, we observe successive developments of the two peaks.

Momentum distribution of one-dimensional Bose gases at the quasicondensation crossover: Theoretical and experimental investigation

We investigate the momentum distribution of weakly interacting one-dimensional (1D) Bose gases at thermal equilibrium both experimentally and theoretically. Momentum distribution of 1D Bose gases is measured using a focusing technique, whose resolution we improve via a guiding scheme. The momentum distribution compares very well with quantum Monte Carlo calculations for the Lieb-Liniger model at finite temperature, allowing for an accurate thermometry of the gas that agrees with (and improves upon) the thermometry based on in situ density fluctuation measurements. The quasicondensation crossover is investigated via two different experimental parameter sets, corresponding to the two different sides of the crossover. Classical field theory is expected to correctly describe the quasicondensation crossover of weakly interacting gases. We derive the condition of validity of the classical field theory, and find that, in typical experiments, interactions are too strong for this theory to be accurate. This is confirmed by a comparison between the classical field predictions and the numerically exact quantum Monte Carlo calculations.

Electronic correlation in nanoscale junctions: Comparison of the GW approximation to a numerically exact solution of the single-impurity Anderson model

The impact of electronic correlation in nanoscale junctions, e.g., formed by single molecules, is analyzed using the single-impurity Anderson model. Numerically exact quantum Monte Carlo calculations are performed to map out the orbital filling, linear response conductance, and spectral function as a function of the Coulomb interaction strength and the impurity level position. These numerical results form a benchmark against which approximate but more broadly applicable approaches to include electronic correlation in transport can be compared. As an example, the self-consistent GW approximation has been implemented for the Anderson model and the results have been compared to this benchmark. For weak coupling or for level positions such that the impurity is either nearly empty or nearly full, the GW approximation is found to be accurate. However, for intermediate or strong coupling, the GW approximation does not properly represent the impact of spin or charge fluctuations. Neither the spectral function nor the linear response conductance is accurately given across the Coulomb blockade plateau and well into the mixed valence regimes.

A general method for constructing multidimensional molecular potential energy surfaces from ab initio calculations

A general interpolation method for constructing smooth molecular potential energy surfaces (PES’s) from ab initio data are proposed within the framework of the reproducing kernel Hilbert space and the inverse problem theory. The general expression for an a posteriori error bound of the constructed PES is derived. It is shown that the method yields globally smooth potential energy surfaces that are continuous and possess derivatives up to second order or higher. Moreover, the method is amenable to correct symmetry properties and asymptotic behavior of the molecular system. Finally, the method is generic and can be easily extended from low dimensional problems involving two and three atoms to high dimensional problems involving four or more atoms. Basic properties of the method are illustrated by the construction of a one-dimensional potential energy curve of the He–He van der Waals dimer using the exact quantum Monte Carlo calculations of Anderson et al. [J. Chem. Phys. 99, 345 (1993)], a two-dimensional potential energy surface of the HeCO van der Waals molecule using recent ab initio calculations by Tao et al. [J. Chem. Phys. 101, 8680 (1994)], and a three-dimensional potential energy surface of the H+3 molecular ion using highly accurate ab initio calculations of Röhse et al. [J. Chem. Phys. 101, 2231 (1994)]. In the first two cases the constructed potentials clearly exhibit the correct asymptotic forms, while in the last case the constructed potential energy surface is in excellent agreement with that constructed by Röhse et al. using a low order polynomial fitting procedure.

Exact quantum Monte Carlo calculations of the potential energy surface for the reaction H+H2→H2+H

We report ‘‘exact’’ quantum Monte Carlo calculations of the potential energy surface for the reaction H+H2→H2+H. The method used is free of systematic error. The statistical or sampling error was reduced to ±0.10 kcal/mol for several hundred points distributed across the surface, to ±0.02 kcal/mol for the minimum energy approach of H to H2, to ±0.02 kcal/mol near the saddle point, and to ±0.01 kcal/mol at the saddle point. The upper and lower surfaces in the region of the Jahn–Teller cusp were determined with a statistical error of ±0.2 kcal/mol.

Slave-boson results for experimental observables

In this paper we present results for the thermopower, Hall constant and magnetic susceptibility using the slave-boson mean-field technique for a two-dimensional Hubbard model. Recently, the authors have demonstrated the quantitative applicability of this slave-boson mean-field technique as compared to exact Quantum-Monte Carlo calculations for local observables. Whereas the results obtained for the magnetic susceptibility and the thermopower are in general accord with experiments on high temperature superconductors, a qualitatively different behavior is observed for the Hall constant.