Resonating Valence Bond Research Articles

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo.

TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC) and diffusion Monte Carlo in its robust and efficient lattice regularized variant. A key feature of the code is the possibility of using strongly correlated many-body wave functions (WFs), capable of describing several materials with very high accuracy, even when standard mean-field approaches [e.g., density functional theory (DFT)] fail. The electronic WF is obtained by applying a Jastrow factor, which takes into account dynamical correlations, to the most general mean-field ground state, written either as an antisymmetrized geminal power with spin-singlet pairing or as a Pfaffian, including both singlet and triplet correlations. This WF can be viewed as an efficient implementation of the so-called resonating valence bond (RVB) Ansatz, first proposed by Pauling and Anderson in quantum chemistry [L. Pauling, The Nature of the Chemical Bond (Cornell University Press, 1960)] and condensed matter physics [P.W. Anderson, Mat. Res. Bull 8, 153 (1973)], respectively. The RVB Ansatz implemented in TurboRVB has a large variational freedom, including the Jastrow correlated Slater determinant as its simplest, but nontrivial case. Moreover, it has the remarkable advantage of remaining with an affordable computational cost, proportional to the one spent for the evaluation of a single Slater determinant. Therefore, its application to large systems is computationally feasible. The WF is expanded in a localized basis set. Several basis set functions are implemented, such as Gaussian, Slater, and mixed types, with no restriction on the choice of their contraction. The code implements the adjoint algorithmic differentiation that enables a very efficient evaluation of energy derivatives, comprising the ionic forces. Thus, one can perform structural optimizations and molecular dynamics in the canonical NVT ensemble at the VMC level. For the electronic part, a full WF optimization (Jastrow and antisymmetric parts together) is made possible, thanks to state-of-the-art stochastic algorithms for energy minimization. In the optimization procedure, the first guess can be obtained at the mean-field level by a built-in DFT driver. The code has been efficiently parallelized by using a hybrid MPI-OpenMP protocol, which is also an ideal environment for exploiting the computational power of modern Graphics Processing Unit accelerators.

Quantum dimer model containing Rokhsar-Kivelson point expressed by spin- 12 Heisenberg antiferromagnets

We obtain a quantum dimer model (QDM) containing a Rokhsar-Kivelson (RK) point expressed by spin-$\frac{1}{2}$ Heisenberg antiferromagnets on a diamond-like decorated square lattice. This lattice has macroscopically degenerated nonmagnetic ground states, which are equivalent to the Hilbert space of a square-lattice QDM. Then, a square-lattice QDM containing the RK point as a second-order effective Hamiltonian is obtained by introducing further neighbor couplings as perturbation. Our model can provide a new method for the experimental realization of a resonating valence bond state in the QDM.

Emergence of superconductivity in doped multiorbital Hubbard chains

We introduce a variational state for one-dimensional two-orbital Hubbard models that intuitively explains the recent computational discovery of pairing in these systems when hole doped. Our ansatz is an optimized linear superposition of Affleck–Kennedy–Lieb–Tasaki valence-bond states, rendering the combination a valence-bond liquid dubbed orbital resonant valence bond. We show that the undoped (one-electron/orbital) quantum state of two sites coupled into a global spin singlet is exactly written employing only spin-1/2 singlets linking orbitals at nearest-neighbor sites. Generalizing to longer chains defines our variational state visualized geometrically expressing our chain as a two-leg ladder, with one orbital per leg. As in Anderson’s resonating valence-bond state, our undoped variational state contains preformed singlet pairs that via doping become mobile, leading to superconductivity. Doped real materials with one-dimensional substructures, two near-degenerate orbitals, and intermediate Hubbard U/W strengths—W the carrier’s bandwidth—could realize spin-singlet pairing if on-site anisotropies are small. If these anisotropies are robust, spin-triplet pairing emerges.

Glimpses of Greatness

P W Anderson was a theoretical physicist. He won the Nobel Prize in 1977. He catalysed Nobel Prizes for several others. His career spanned 72 years of relentless research, filled with path-breaking contributions. He focussed on ‘here and now’ phenomena of inanimate materials and built theoretical quantum models of lasting value. He communed with nature by contemplation and study of experimental results. As a founding father, he set agenda for the field of condensed matter physics, for half a century. It is a growing fertile field now, with a web of connection to different corners of science, technology, and sometimes beyond. As a person, Anderson was remarkable. He was my long time collaborator since 1984. I had a wonderful opportunity to join hands with him when he initiated the resonating valence bond (RVB) theory of high-temperature superconductivity in cuprates in early 1987.

Gapped Z2 spin liquid in the breathing kagome Heisenberg antiferromagnet

We investigate the spin-1/2 Heisenberg antiferromagnet on the kagome lattice with breathing anisotropy (i.e. with weak and strong triangular units), constructing an improved simplex Resonating Valence Bond (RVB) ansatz by successive applications (up to three times) of local quantum gates which implement a filtering operation on the bare nearest-neighbor RVB state. The resulting Projected Entangled Pair State involves a small number of variational parameters (only one at each level of application) and preserves full lattice and spin-rotation symmetries. Despite its simple analytic form, the simplex RVB provides very good variational energies at strong and even intermediate breathing anisotropy. We show that it carries $Z_2$ topological order which does not fade away under the first few applications of the quantum gates, suggesting that the RVB topological spin liquid becomes a competing ground state candidate for the kagome antiferromagnet at large breathing anisotropy.

The interplay between Peierls distortions and metavalent bonding in IV–VI compounds: comparing GeTe with related monochalcogenides

In this article, we revisit bonding in crystalline GeTe, a simple binary alloy that is also a popular phase change material, and use an ab initio approach that goes beyond the usual one electron description obtained with density functional theory. By considering the electron pair density, we obtain a measure of the number of pairs of electrons that are shared between neighbors. Employing the charge transfer between adjacent atoms as the second quantifier of chemical bonding, we obtain a map which separates ionic, covalent and metallic bonding. Interestingly, GeTe is not located in any of these regions, but instead is located in a region where materials with a peculiar set of properties prevails. The corresponding materials have been coined incipient metals and their bonding ‘metavalent bonding’ (MVB). They often possess a Peierls distortion, which stabilizes the rhombohedral crystal structure by breaking the cubic symmetry. For these materials, the electron population of longer and shorter bonds is close to one-half, and charge transfer between adjacent atoms is quasi-independent of the degree of distortion. The energy gained by the Peierls distortion is much smaller than the energy gained by creating the cubic structure, delocalizing one electron over two bonds. Such Peierls distortions are not observed for aromatic compounds which utilize resonant bonding and have properties which differ significantly from the property portfolio of metavalently bonded materials. This stresses the difference between metavalent bonding and the resonant valence bond view of aromatic compounds and molecules. MVB is also responsible for the anomalies in dielectric properties and the anharmonicity of the solids. The comparison between PbTe, GeTe and GeS is particularly instructive, showing that bonding in these materials shows interesting differences, where metavalent bonds govern the behavior of PbTe and GeTe, while GeS is dominated by the Peierls distortion.

Strange-metal behaviour in a pure ferromagnetic Kondo lattice.

A wide range of metals exhibit anomalous electrical and thermodynamic properties when tuned to a quantum critical point (QCP), although the origins of such strange metals have posed a long-standing mystery. The frequent association of strange metals with unconventional superconductivity and antiferromagnetic QCPs1-4 has led to the belief that they are highly entangled quantum states5. By contrast, ferromagnets are regarded as an unlikely setting for strange metals, because they are weakly entangled and their QCPs are often interrupted by competing phases or first-order phase transitions6-8. Here we provide evidence that the pure ferromagnetic Kondo lattice9,10 CeRh6Ge4 becomes a strange metal at a pressure-induced QCP. Measurements of the specificheat and resistivity under pressure demonstrate that the ferromagnetic transition is continuously suppressed to zero temperature, revealing a strange-metal behaviour around the QCP. We argue that strong magnetic anisotropy has a key role in this process, injecting entanglement in the form of triplet resonating valence bonds into the ordered ferromagnet. We show that a singular transformation in the patterns of the entanglement between local moments and conduction electrons, from triplet resonating valence bonds to Kondo-entangled singlet pairs at the QCP, causes a jump in the Fermi surface volume-a key driver of strange-metallic behaviour. Our results open up a direction for research into ferromagnetic quantum criticality and establish an alternative setting for the strange-metal phenomenon. Most importantly, strange-metal behaviour at a ferromagnetic QCP suggests that quantum entanglement-not the destruction of antiferromagnetism-is the common driver of the varied behaviours of strange metals.

Topological spin liquids: Robustness under perturbations

We study the robustness of the paradigmatic kagome Resonating Valence Bond (RVB) spin liquid and its orthogonal version, the quantum dimer model. The non-orthogonality of singlets in the RVB model and the induced finite length scale not only makes it difficult to analyze, but can also significantly affect its physics, such as how much noise resilience it exhibits. Surprisingly, we find that this is not the case: The amount of perturbations which the RVB spin liquid can tolerate is not affected by the finite correlation length, making the dimer model a viable model for studying RVB physics under perturbations. Remarkably, we find that this is a universal phenomenon protected by symmetries: First, the dominant correlations in the RVB are spinon correlations, making the state robust against doping with visons. Second, reflection symmetry stabilizes the spin liquid against doping with spinons, by forbidding mixing of the initially dominant correlations with those which lead to the breakdown of topological order.

Spontaneous topological transitions in a honeycomb lattice of exciton-polariton condensates due to spin bifurcations

We theoretically study the spontaneous formation of the quantum anomalous Hall effect in a graphene system of spin-bifurcated exciton-polariton condensates under nonresonant pumping. We demonstrate that, depending on the parameters of the structure, such as intensity of the pump and coupling strength between condensates, the system shows a rich variety of macroscopic magnetic ordering, including analogs of ferromagnetic, antiferromagnetic, and resonant valence bond phases. Transitions between these magnetic polarized phases are associated with dramatic reshaping of the spectrum of the system connected with spontaneous appearance of topological order.

Classifying snapshots of the doped Hubbard model with machine learning

Quantum gas microscopes for ultracold atoms can provide high-resolution real-space snapshots of complex many-body systems. We implement machine learning to analyze and classify such snapshots of ultracold atoms. Specifically, we compare the data from an experimental realization of the two-dimensional Fermi-Hubbard model to two theoretical approaches: a doped quantum spin liquid state of resonating valence bond type, and the geometric string theory, describing a state with hidden spin order. This approach considers all available information without a potential bias towards one particular theory by the choice of an observable and can therefore select the theory which is more predictive in general. Up to intermediate doping values, our algorithm tends to classify experimental snapshots as geometric-string-like, as compared to the doped spin liquid. Our results demonstrate the potential for machine learning in processing the wealth of data obtained through quantum gas microscopy for new physical insights.

SU(4) topological resonating valence bond spin liquid on the square lattice

We generalize the construction of the spin-1/2 SU(2) Resonating Valence Bond (RVB) state to the case of the self-conjugate $\bf 6$-representation of SU(4). As for the case of SU(2) [J-Y. Chen and D. Poilblanc, Phys. Rev. B $\textbf{97}$, 161107(R) (2018)], we use the Projected Entangled Pair State (PEPS) formalism to derive a simple (two-dimensional) family of generalized SU(4) RVB states on the square lattice. We show that, when longer-range SU(4)-singlet bonds are included, a local gauge symmetry is broken down from U(1) to $\mathbb{Z}_2$, leading to the emergence of a short-range spin liquid. Evidence for the topological nature of this spin liquid is provided by the investigation of the Renyi entanglement entropy of infinitely-long cylinders and of the modular matrices. Relevance to microscopic models and experiments of ultracold atoms is discussed.

Solving the quantum dimer and six-vertex models one electric field line at a time

The nature and the very existence of the resonant plaquette valence bond state that separates the classical columnar phase and the Rokhsar and Kivelson point in the quantum dimer model remains unsettled. Here we take a different line of attack on this model, and on the closely related six vertex model, by exploiting the global conservation law of the number of electric field lines. This allows us to study a single fluctuating electric field line which we show maps exactly onto a one dimensional spin chain. In the case of the six vertex model, the electric field line maps onto the celebrated spin 1/2 XXZ model which can be solved exactly. In the quantum dimer model, the electric field line is mapped onto a two-leg spin 1/2 ladder, which we study using numerical exact diagonalization. Our findings are consistent with the existence of three distinct phases including a Luttinger liquid phase, the one-dimensional precursor to the two-dimensional plaquette valence bond solid. The uncanny resemblance of our quasi-one-dimensional electric field line problem to the full two-dimensional problem suggests that much of the behavior of the latter might be understood by thinking of it as a closely packed array of field lines which themselves are undergoing non-trivial phase transitions.

Noise-tolerant signature of ZN topological order in quantum many-body states

Topologically ordered states are fundamentally important in theoretical physics, which are also suggested as promising candidates to build fault-tolerant quantum devices. However, it is still elusive how topological orders can be affected or detected under noises. In this work, we find a quantity, termed as the ring degeneracy $\mathcal{D}$, which is robust under pure noise to detect both trivial and intrinsic topological orders. The ring degeneracy is defined as the degeneracy of the solutions of the self-consistent equations that encode the contraction of the corresponding tensor network(TN). For the $Z_N$ orders, we find that the ring degeneracy satisfies a simple relation $\mathcal{D} = (N + 1)/2 + d$, with $d = 0$ for odd $N$ and $d = 1/2$ for even $N$. Simulations on several non-trivial states (two-dimensional Ising model, $Z_N$ topological states, and resonating valence bond states) show that the ring degeneracy can tolerate noises up to a strength associated to the gap of the TN boundary theory.

Symmetry-Projected Jastrow Mean-Field Wave Function in Variational Monte Carlo.

We extend our low-scaling variational Monte Carlo (VMC) algorithm to optimize the symmetry-projected Jastrow mean-field (SJMF) wave functions. These wave functions consist of a symmetry-projected product of a Jastrow and a general broken-symmetry mean-field reference. Examples include Jastrow antisymmetrized geminal power, Jastrow-Pfaffians, and resonating valence bond states, among others, all of which can be treated with our algorithm. We will demonstrate using benchmark systems including the nitrogen molecule, a chain of hydrogen atoms, and 2-D Hubbard model that a significant amount of correlation can be obtained by optimizing the energy of the SJMF wave function. This can be achieved at a relatively small cost when multiple symmetries including spin, particle number, and complex conjugation are simultaneously broken and projected. We also show that reduced density matrices can be calculated using the optimized wave functions, which allows us to calculate other observables such as correlation functions and will enable us to embed the VMC algorithm in a complete active-space self-consistent field calculation.

Gapped SU(3) spin liquid with Z3 topological order

We construct a topological spin liquid (TSL) model on the kagome lattice, with SU(3) symmetry with the fundamental representation at each lattice site, based on Projected Entangled Pair States (PEPS). Using the PEPS framework, we can adiabatically connect the model to a fixed point model (analogous to the dimer model for Resonating Valence Bond states) which we prove to be locally equivalent to a $Z_3$ quantum double model. Numerical study of the interpolation reveals no sign of a phase transition or long-range order, characterizing the model conclusively as a gapped TSL. We further study the entanglement spectrum of the model and find that while it is gapped, it exhibits branches with vastly different velocities, with the slow branch matching the counting of a chiral $SU(3)_1$ CFT, suggesting that it can be deformed to a model with chiral $SU(3)_1$ entanglement spectrum.

Two-hole ground state wavefunction: Non-BCS pairing in a t−J two-leg ladder

Superconductivity is usually described in the framework of the Bardeen-Cooper-Schrieffer (BCS) wavefunction, which even includes the resonating-valence-bond (RVB) wavefunction proposed for the high-temperature superconductivity in the cuprate. A natural question is \emph{if} any fundamental physics could be possibly missed by applying such a scheme to strongly correlated systems. Here we study the pairing wavefunction of two holes injected into a Mott insulator/antiferromagnet in a two-leg ladder using variational Monte Carlo (VMC) approach. By comparing with density matrix renormalization group (DMRG) calculation, we show that a conventional BCS or RVB pairing of the doped holes makes qualitatively wrong predictions and is incompatible with the fundamental pairing force in the $t$-$J$ model, which is kinetic-energy-driven by nature. By contrast, a non-BCS-like wavefunction incorporating such novel effect will result in a substantially enhanced pairing strength and improved ground state energy as compared to the DMRG results. We argue that the non-BCS form of such a new ground state wavefunction is essential to describe a doped Mott antiferromagnet at finite doping.

Plaquette Valence Bond Theory of Cuprate High-Temperature Superconductivity

We investigate the phenomenon of high-temperature superconductivity within a strong coupling perspective. The occurence is traced to a quantum critical point that is in the phase diagram of the plaquette's t; t0-Hubbard model. We develop a bottom-up approach combining several methods, i.e. exact diagonalization of an isolated plaquette, the Lanczos-method for a plaquette within a bath and cluster dynamical Mean-Field theory with continuous time quantum Monte-Carlo solver to embedd the plaquette in a lattice environment. The quantum critical point is located where the N = 2; 3; 4-sectors of the plaquette cross. This point is also found to show optimal doping. The wave order turns out to be largest at the localized-itinerant transition of the electrons. Furthermore, we present an explenation for the pseudo-gap phenomenon, that is explained by a soft mode related to local singlets of the plaquette. The theory presented here is similar to the resonating valence bond theory, but stresses the importance of local singlets.

Spectra of correlated many-electron systems: From a one- to a two-particle description

State-of-the-art spectroscopic techniques allow for a comprehensive understanding of one-electron excitations in various physically interesting and/or technologically relevant materials. While for weakly-correlated systems the corresponding one-particle spectral function A(ω, k) contains essentially all information about their physical properties the situation is much more complicated in the presence of strong electronic correlations. In fact, in the latter case different theoretical treatments often lead to very different explanations of the origin of specific features in the spectrum. A typical example is the pseudogap in the cuprates, i.e., the momentum-selective suppression of spectral weight at the Fermi level, which has been related to spin, charge or (d-wave) pairing fluctuations by different authors. This ambiguity about the underlying physical mechanism at work can be overcome by considering two-particle correlation functions as they are able to describe the collective modes of the system and can be also related to certain ground state properties. In this work, we will present different theoretical approaches for analyzing the spectrum of correlated systems by exploiting the information contained in these two-particle correlation functions. For the specific case of the pseudogap these procedures have allowed us (1) to identify antiferromagnetic spin fluctuations as microscopic origin of this spectral feature which (2) can be related to the formation of a resonating valence bond ground state in the system.

Adiabatic freezing of entanglement with insertion of defects in a one-dimensional Hubbard model

We report on ground state phases of a doped one-dimensional Hubbard model, which for large onsite interactions is governed by the $t$-$J$ Hamiltonian, where the extant entanglement is immutable under perturbative or sudden changes of system parameters, a phenomenon termed as adiabatic freezing. We observe that in the metallic Luttinger liquid phase of the model bipartite entanglement decays polynomially and is adiabatically frozen, in contrast to the variable, exponential decay in the phase-separation and superconducting spin-gap phases. Significantly, at low fixed electron densities, the spin-gap phase shows remarkable affinity to doped resonating valence bond gas, with multipartite entanglement frozen across all parameter space. We note that entanglement, in general, is sensitive to external perturbation, as observed in several systems, and hitherto, no such invariance or freezing behavior has been reported.

Novel constructive method for the quantum dimer model in spin-1/2 Heisenberg antiferromagnets with frustration on a diamond-like-decorated square lattice

We study spin-1/2 Heisenberg antiferromagnets on a diamond-like-decorated square lattice. The diamond-like-decorated square lattice is a lattice in which the bonds in a square lattice are replaced with diamond units. The diamond unit has two types of antiferromagnetic exchange interactions, and the ratio λ of the diagonal bond strength to that of the other four edges controls the frustration strength. For 0.974 < λ < 2, the present system has a nontrivial macroscopic degeneracy, which is called the macroscopically degenerated tetramer-dimer (MDTD) states. The MDTD states are identical to the Hilbert space of the Rokhsar–Kivelson (RK) quantum dimer model (QDM). By introducing further neighbor couplings in the MDTD states, we calculate the second-order effective Hamiltonian, which is exactly the same as the square-lattice QDM with a finite hopping amplitude t and dimer-dimer interaction v. Furthermore, we calculate v/|t| as a function of the ratio λ in the Heisenberg model and examine which phases of the square-lattice QDM appear in our obtained states. Our obtained QDM has a region where λ exhibits a finite hopping amplitude (|t| > 0) and repulsive interaction between dimers (v > 0). This suggests the possibility of realizing the resonating valence bond (RVB) state because the RVB state is obtained at v = |t|, which is known as the RK point.