In this thesis I present three publications about the use of valence bonds to gain information about quantum spin systems. Valence bonds are an essential ingredient of low energy states present in many compounds. The first part of this thesis is dedicated to two studies of the antiferromagnetic J1-J2 chain with S=1/2. We show how automated variational calculations based on valence bond states can be performed close to the Majumdar-Ghosh point (MG-point). At this point, the groundstate is a product state of dimers (valence bonds between nearest neighbours). In the dimerized region surrounding the MG-point, we find such variational computations to be reliable. The first publication is about the entanglement properties of an impurity attached to the chain. We show how to use the variational method to calculate the negativity, an entanglement measure between the impurity and a distant part of the chain. We find that increasing the impurity coupling and a minute explicit dimerization, suppress the long-ranged entanglement present in the system for small impurity coupling at the MG-point. The second publication is about a transition from commensurate to incommensurate behaviour and how its characteristics depend on the parity of the length of the chain. The variational technique is used in a parameter regime inaccessible to DMRG. We find that in odd chains, unlike in even chains, a very intricate and interesting pattern of level crossings can be observed. The publication of the second part is about novel worm algorithms for a popular quantum Monte Carlo method called valence bond quantum Monte Carlo (VBQMC). The algorithms are based on the notion of a worm moving through a decision tree. VBQMC is entirely formulated in terms of valence bonds. In this thesis, I explain how the approach of VBQMC can be translated to the Sz-basis. The algorithms explained in the publication can be applied to this Sz-method.
In this thesis I present three publications about the use of valence bonds to gain information about quantum spin systems. Valence bonds are an essential ingredient of low energy states present in many compounds. The first part of this thesis is dedicated to two studies of the antiferromagnetic J1-J2 chain with S=1/2. We show how automated variational calculations based on valence bond states can be performed close to the Majumdar-Ghosh point (MG-point). At this point, the groundstate is a product state of dimers (valence bonds between nearest neighbours). In the dimerized region surrounding the MG-point, we find such variational computations to be reliable. The first publication is about the entanglement properties of an impurity attached to the chain. We show how to use the variational method to calculate the negativity, an entanglement measure between the impurity and a distant part of the chain. We find that increasing the impurity coupling and a minute explicit dimerization, suppress the long-ranged entanglement present in the system for small impurity coupling at the MG-point. The second publication is about a transition from commensurate to incommensurate behaviour and how its characteristics depend on the parity of the length of the chain. The variational technique is used in a parameter regime inaccessible to DMRG. We find that in odd chains, unlike in even chains, a very intricate and interesting pattern of level crossings can be observed. The publication of the second part is about novel worm algorithms for a popular quantum Monte Carlo method called valence bond quantum Monte Carlo (VBQMC). The algorithms are based on the notion of a worm moving through a decision tree. VBQMC is entirely formulated in terms of valence bonds. In this thesis, I explain how the approach of VBQMC can be translated to the Sz-basis. The algorithms explained in the publication can be applied to this Sz-method.
The contribution to the entanglement of an impurity attached to one end of a J – J 2 –δ quantum spin chain ( S = 1/2) is studied. Two different measures of the impurity contribution to the entanglement have been proposed: the impurity entanglement entropy S imp and the negativity . The first, S imp , is based on a subtractive procedure where the entanglement entropy in the absence of the impurity is subtracted from results with the impurity present. The other, , is the negativity of a part of the system separated from the impurity and the impurity itself. In this paper we compare the two measures and discuss their similarities and the differences between them. In the J – J 2 –δ model it is possible to perform very precise variational calculations close to the Majumdar–Ghosh point ( J 2 = J /2 and δ = 0) where the system is gapped with a dimerized ground state. We describe in detail how such calculations are done and how they can be used to calculate as well as S imp for any impurity coupling J K . We then study the complete crossover in the impurity entanglement as J K is varied between 0 and 1 close to the Majumdar–Ghosh point. In particular, we study the impurity entanglement when a staggered nearest neighbour interaction proportional to δ is introduced. In this case we observe a very rapid reduction in the impurity entanglement as δ is increased.
The purpose of this thesis is the treatment of the antiferromagnetic Heisenberg model within the valence bond basis, allowing for the description of its low-energy physics. The manuscript is organized in two parts: In the first part we utilize the fidelity concept in order to detect quantum phase transitions. It is notably shown, that this quantity is accessible in a valence bond projector quantum Monte Carlo algorithm, making available the fidelity approach to large scale simulations. The second part is devoted to the generalization of an idea going back to Rokhsar and Kivelson, which aims to map a Heisenberg model onto a numerically less demanding quantum dimer model. Starting from a rigourous derivation, the method is then applied to the kagome lattice and allows to establish the existence of a tricritical point in the vicinity of the original model. The same technique is also used to treat the J1-J2-J3 Heisenberg model on the honeycomb lattice, showing the existence of a plaquette phase in a determined parameter regime.
Entanglement in J 1 – J 2 , S = 1/2 quantum spin chains with an impurity is studied using analytic methods as well as large scale numerical density matrix renormalization group methods. The entanglement is investigated in terms of the von Neumann entropy, S = −Trρ A logρ A , for a subsystem A of size r of the chain. The impurity contribution to the uniform part of the entanglement entropy, S imp , is defined and analysed in detail in both the gapless, J 2 ≤ J 2 c , as well as the dimerized phase, J 2 > J 2 c , of the model. This quantum impurity model is in the universality class of the single channel Kondo model and it is shown that in a quite universal way the presence of the impurity in the gapless phase, J 2 ≤ J 2 c , gives rise to a large length scale, ξ K , associated with the screening of the impurity, the size of the Kondo screening cloud. The universality of Kondo physics then implies scaling of the form S imp ( r /ξ K , r / R ) for a system of size R . Numerical results are presented clearly demonstrating this scaling. At the critical point, J 2 c , an analytic approach based on a Fermi liquid picture, valid at distances and energy scales , is developed and analytic results at T = 0 are obtained showing S imp = πξ K [1+π(1− r / R )cot(π r / R )]/(12 R ) for finite R . For T >0, in the thermodynamic limit, we find S imp = [π 2 ξ K T /(6 v )]coth(2π rT / v ), with v the spin-wave velocity. In the dimerized phase an appealing picture of the entanglement is developed in terms of a thin soliton (TS) ansatz and the notions of impurity valence bonds (IVB) and single particle entanglement (SPE) are introduced. The TS-ansatz permits a variational calculation of the complete entanglement in the dimerized phase that appears to be exact in the thermodynamic limit at the Majumdar–Ghosh point, J 2 = J 1 /2, and surprisingly precise even close to the critical point J 2 c . In the appendices the TS-ansatz is further used to calculate and with high precision at the Majumdar–Ghosh point and the relation between the finite temperature entanglement entropy, S ( T ), and the thermal entropy, S th ( T ), is discussed. Finally, the alternating part of S imp is discussed, together with its relation to the boundary induced dimerization.
In this thesis we examine methods for measuring entanglement entropy in spin-1/2 Heisenberg systems using quantum Monte Carlo in the valence bond basis. We begin by presenting the quantum Monte Carlo techniques used in this research. We then use these techniques to directly compare the recently proposed valence bond entanglement entropy to the standard definition of entanglement entropy: the von Neumann entanglement entropy. We find that the valence bond entanglement entropy does not give a bound on the von Neumann entanglement entropy, and that it exhibits a multiplicative logarithmic correction to the area law that is not present in the scaling of the von Neumann entanglement entropy. We then present a method to measure higher orders of the generalized Renyi entanglement entropies using valence bond quantum Monte Carlo, and show results for the second Renyi entropy. We find the results converge to the exact results for one dimensional Heisenberg spin-1/2 chains, and see that the scaling of the second Renyi entropy follows an area law in the two dimensional Heisenberg ground state.
Strongly correlated low-dimensional quantum spin models provide a well-established frame- \nwork to study magnetic properties of insulators, and are of great theoretical interest and experimental relevance in condensed-matter physics. In this thesis, I use quantum Monte Carlo methods to numerically study quantum critical behavior in low-dimensional quantum spin models and wavefunctions. \n \nFirst, I study spinons &ndash emergent spin-1/2 bosonic excitations &ndash at certain one- and two-dimensional quantum phase transitions (QPTs) in spin models, by characterizing their size and confinement length quantitatively. In particular, I focus on the QPT from an antiferromagnetic (AFM) phase into a valence-bond solid (VBS) phase, which is an example of a violation of the standard Landau-Ginzburg-Wilson paradigm for phase transitions. This transition in two dimensions (2D) is instead likely described by a novel theory called "deconfined quantum criticality" (DQC). According to the theory, spinons should be deconfined. The degree of deconfinement is quantified in my calculations. \n \nSecond, I present a comprehensive study of so-called short-bond resonating-valence-bond (RVB) spin liquids in 2D, which have been suggested as a good starting point for understanding the spin physics of high-temperature cuprates. I find that these RVB states can also be classified as quantum-critical VBS states, which indicates that RVB is less disordered than expected. This work suggests a possible mapping from the quantum RVB states to classical dimer models via a classical continuum field theory--the height model. This map explicitly bridges well-established classical results to future quantum studies. \n \nThird, I consider 1D amplitude product (AP) states, which are generalized versions of RVB states, with different wavefunction weightings of bonds according to their lengths. AP states constitute a good ansatz for certain Hamiltonians and are of broad interest in quantum magnetism. I study phase transitions from AFM-VBS phases in AP states by tuning their amplitudes, and obtain continuously varying critical exponents. In addition, I classify the 1D AP states through entanglement entropy calculations of the central charge in (1+1)D conformal field theory. This new classification could serve as guide for AP states as trial wavefunctions to search for ground states of corresponding quantum spin models.