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Physical Review B

Designer spin systems via inverse statistical mechanics. II. Ground-state enumeration and classification

Étienne Marcotte, Robert A. DiStasio, Frank H. Stillinger, Salvatore Torquato A

Published Nov 27, 2013• 7 citations
Publisher

Abstract

In the first paper of this series [DiStasio, Jr., Marcotte, Car, Stillinger, and Torquato, Phys. Rev. B 88, 134104 (2013)], we applied inverse statistical-mechanical techniques to study the extent to which targeted spin configurations on the square lattice can be ground states of finite-ranged radial spin-spin interactions. In this sequel, we enumerate all of the spin configurations within a unit cell on the one-dimensional integer lattice and the two-dimensional square lattice up to some modest size under periodic boundary conditions. We then classify these spin configurations into those that can or cannot be unique classical ground states of the aforementioned radial pair spin interactions and found the relative occurrences of these ground-state solution classes for different system sizes. As a result, we also determined the minimal radial extent of the spin-spin interaction potentials required to stabilize those configurations whose ground states are either unique or degenerate (i.e., those sharing the same radial spin-spin correlation function). This enumeration study has established that unique ground states are not limited to simple target configurations. However, we also found that many simple target spin configurations cannot be unique ground states.

DOI
10.1103/physrevb.88.184432

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In the first paper of this series [DiStasio, Jr., Marcotte, Car, Stillinger, and Torquato, Phys. Rev. B 88, 134104 (2013)], we applied inverse statistical-mechanical techniques to study the extent to which targeted spin configurations on the square lattice can be ground states of finite-ranged radial spin-spin interactions. In this sequel, we enumerate all of the spin configurations within a unit cell on the one-dimensional integer lattice and the two-dimensional square lattice up to some modest size under periodic boundary conditions. We then classify these spin configurations into those that can or cannot be unique classical ground states of the aforementioned radial pair spin interactions and found the relative occurrences of these ground-state solution classes for different system sizes. As a result, we also determined the minimal radial extent of the spin-spin interaction potentials required to stabilize those configurations whose ground states are either unique or degenerate (i.e., those sharing the same radial spin-spin correlation function). This enumeration study has established that unique ground states are not limited to simple target configurations. However, we also found that many simple target spin configurations cannot be unique ground states.
In this work, we extend recent inverse statistical-mechanical methods developed for many-particle systems to the case of spin systems. For simplicity, we focus in this initial study on the two-state Ising model with radial spin-spin interactions of finite range (i.e., extending beyond nearest-neighbor sites) on the square lattice under periodic boundary conditions. Our interest herein is to find the optimal set of shortest-range pair interactions within this family of Hamiltonians, whose corresponding ground state is a targeted spin configuration such that the difference in energies between the energetically closest competitor and the target is maximized. For an exhaustive list of competitors, this optimization problem is solved exactly using linear programming. The possible outcomes for a given target configuration can be organized into the following three solution classes: unique (nondegenerate) ground state (class I), degenerate ground states (class II), and solutions not contained in the previous two classes (class III). We have chosen to study a general family of striped-phase spin configurations comprised of alternating parallel bands of up and down spins of varying thicknesses and a general family of rectangular block checkerboard spin configurations with variable block size, which is a generalization of the classic antiferromagnetic Ising model. Our findings demonstrate that the structurally anisotropic striped phases, in which the thicknesses of up- and down-spin bands are equal, are unique ground states for isotropic short-ranged interactions. By contrast, virtually all of the block checkerboard targets are either degenerate or fall within class III solutions. The degenerate class II spin configurations are identified up to a certain block size. We also consider other target spin configurations with different degrees of global symmetries and order. Our investigation reveals that the solution class to which a target belongs depends sensitively on the nature of the target radial spin-spin correlation function. In the future, it will be interesting to explore whether such inverse statistical-mechanical techniques could be employed to design materials with desired spin properties.
Chapter 1: The statistical mechanics of particles with shapes on a one-dimensional lattice is investigated in the context of the s = 1 Ising chain with uniform nearest-neighbor coupling, quadratic single-site potential, and magnetic field, which supports four distinct ground states: : ↑↓↑↓ ···⟩, : ∘ ∘ ···⟩, : ↑↑ ··· ⟩, : ↑ ∘ ↑ ∘ ··· ⟩. The complete spectrum is generated from each ground state by particles from a different set of six or seven species. Particles and elements of pseudo-vacuum are characterized by motifs (patterns of several consecutive site variables). Particles are floating objects that can be placed into open slots on the lattice. Open slots are recognized as permissible links between motifs. The energy of a particle varies between species but is independent of where it is placed. Placement of one particle changes the open-slot configuration for particles of all species. This statistical interaction is encoded in a generalized Pauli principle, from which the multiplicity of states for a given particle combination is determined and used for the exact statistical mechanical analysis. Particles from all species belong to one of four categories: compacts, hosts, tags, or hybrids. Compacts and hosts find open slots in segments of pseudo-vacuum. Tags find open slots inside hosts. Hybrids are tags with hosting capability. In the taxonomy of particles proposed here, 'species' is indicative of structure and 'category' indicative of function. The hosting function splits the Pauli principle into exclusion and accommodation parts. Near phase boundaries, the state of the Ising chain at low temperature is akin to that of miscible or immiscible liquids with particles from one species acting as surfactant molecules. Chapter 2: The s = 1/2 Ising chain with uniform nearest-neighbor and next-nearest-neighbor coupling is used to construct a system of floating particles characterized by motifs of up to six consecutive local spins. The spin couplings cause the assembly of particles which, in turn, remain free of interaction energies even at high density. All microstates are configurations of particles from one of three different sets, excited from pseudo-vacua associated with ground states of periodicities one, two, and four. The motifs of particles and elements of pseudo-vacuum interlink in two shared site variables. The statistical interaction between particles is encoded in a generalized Pauli principle, describing how the placement of one particle modifies the options for placing further particles. In the statistical mechanical analysis arbitrary energies can be assigned to all particle species. The entropy is a function of the particle populations. The statistical interaction specifications are transparently built into that expression. The energies and structures of the particles alone govern the ordering at low temperature. Under special circumstances the particles can be replaced by more fundamental particles with shorter motifs that interlink in only one shared site variable. Structures emerge from interactions on two levels: particles with shapes from coupled spins and long-range ordering tendencies from statistically interacting particles with shapes. Chapter 3: The s = [special characters omitted] Ising spin chain with uniform nearest-neighbor coupling, quadratic single-site potential, and magnetic field is shown to be equivalent to a system of 17 species of particles with internal structure. The same set of particles (with different energies) is shown to generate the spectrum of the s = ½ Ising chain with dimerized nearest-neighbor coupling. The particles are free of interaction energies even at high densities. The mutual exclusion statistics of particles from all species is determined by their internal structure and encoded in a generalized Pauli principle. The exact statistical mechanical analysis can be performed for thermodynamically open or closed systems and with arbitrary energies assigned to all particle species. Special circumstances make it possible to merge two or more species into a single species. All traits that distinguish the original species become ignorable. The particles from the merged species are effectively indistinguishable and obey modified exclusion statistics. Different mergers may yield the same end-product, implying that the inverse process (splitting any species into subspecies) is not unique. In a macroscopic system of two merged species at thermal equilibrium, the concentrations of the original species satisfy a functional relation governed by their mutual statistical interaction. That relation is derivable from an extremum principle. In the Ising context the system is open and the particle energies depend on the Hamiltonian parameters. Simple models of polymerization and solitonic paramagnetism each represent a closed system of two species that can transform into each other. Here they represent distinguishable traits with different energies of the same physical particle.
These lecture notes introduce quantum spin systems and several computational methods for studying their ground-state and finite-temperature properties. Symmetry-breaking and critical phenomena are first discussed in the simpler setting of Monte Carlo studies of classical spin systems, to illustrate finite-size scaling at continuous and first-order phase transitions. Exact diagonalization and quantum Monte Carlo (stochastic series expansion) algorithms and their computer implementations are then discussed in detail. Applications of the methods are illustrated by results for some of the most essential models in quantum magnetism, such as the S=1/2 Heisenberg antiferromagnet in one and two dimensions, as well as extended models useful for studying quantum phase transitions between antiferromagnetic and magnetically disordered states.
The few determinant (FED) approximation introduced in our previous work [Phys. Rev. B 87, 235129 (2013)] is used to describe the ground state, characterized by well-defined spin and space group symmetry quantum numbers as well as doping fractions Ne/Nsites{N}_{e}/{N}_{\mathrm{sites}}Ne​/Nsites​, of one-dimensional Hubbard lattices with nearest-neighbor hopping and periodic boundary conditions. Within this multireference scheme, each ground state is expanded in a given number of nonorthogonal and variationally determined symmetry-projected configurations. The results obtained for the ground-state and correlation energies of half-filled and doped lattices with 30, 34, and 50 sites compare well with the exact Lieb-Wu solutions as well as with those obtained with other state-of-the-art approximations. The structure of the intrinsic symmetry-broken determinants resulting from the variational procedure is interpreted in terms of solitons whose translational and breathing motions can be regarded as basic units of quantum fluctuations. It is also shown that in the case of doped one-dimensional lattices, a part of such fluctuations can also be interpreted in terms of polarons. In addition to momentum distributions, both spin-spin and density-density correlation functions are studied as functions of doping. The spectral functions and density of states, computed with an ansatz whose quality can be well controlled by the number of symmetry-projected configurations used to approximate the ${N}_{e}\ifmmode\pm\else\textpm\fi{}1$ electron systems, display features beyond a simple quasiparticle distribution, as well as spin-charge separation trends.
We approximate a two-dimensional spin glass by tiling an infinite lattice with large identical unit cells. The interactions within the unit cell are chosen at random, just as when one studies finite-size systems with periodic boundary conditions. But here the unit cells are instead connected to form an infinite lattice, so one may examine correlations on all length scales, and the system can have true phase transitions. For such approximations to the Ising spin glass on the square lattice, we apply the free-fermion method of Onsager and the anticommuting operator approach of Kaufman to obtain numerically exact results for each realization of the quenched disorder. Each such sample shows one or more critical points, with the distribution of critical temperatures scaling with the unit cell size, consistent with what is expected from the scaling theory of low-dimensional spin glasses. Due to ``chaos,'' the correlations between unit cells can change sign with changing temperature. We examine the scaling of this chaos with unit cell size. Many samples have multiple critical points due to the interactions between unit cells changing sign at temperatures within the ordered phases.