Bose-Einstein condensation (BEC) has been observed in a dilute gas of sodium atoms. A Bose-Einstein condensate consists of a macroscopic population of the ground state of the system, and is a coherent state of matter. In an ideal gas, this phase transition is purely quantum-statistical. The study of BEC in weakly interacting systems which can be controlled and observed with precision holds the promise of revealing new macroscopic quantum phenomena that can be understood from first principles.

Bose-Einstein condensation in a gas of sodium atoms

Recent interest in aspects common to quantum information and condensed matter has prompted a flurry of activity at the border of these disciplines that were far distant until a few years ago. Numerous interesting questions have been addressed so far. Here an important part of this field, the properties of the entanglement in many-body systems, are reviewed. The zero and finite temperature properties of entanglement in interacting spin, fermion, and boson model systems are discussed. Both bipartite and multipartite entanglement will be considered. In equilibrium entanglement is shown tightly connected to the characteristics of the phase diagram. The behavior of entanglement can be related, via certain witnesses, to thermodynamic quantities thus offering interesting possibilities for an experimental test. Out of equilibrium entangled states are generated and manipulated by means of many-body Hamiltonians.

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Entanglement in many-body systems

We carry out a systematic study of entanglement entropy in relativistic quantum field theory. This is defined as the von Neumann entropy SA = −Tr ρAlogρA corresponding to the reduced density matrix ρA of a subsystem A. For the case of a 1+1-dimensional critical system, whose continuum limit is a conformal field theory with central charge c, we re-derive the result of Holzhey et al when A is a finite interval of length in an infinite system, and extend it to many other cases: finite systems, finite temperatures, and when A consists of an arbitrary number of disjoint intervals. For such a system away from its critical point, when the correlation length ξ is large but finite, we show that , where is the number of boundary points of A. These results are verified for a free massive field theory, which is also used to confirm a scaling ansatz for the case of finite size off-critical systems, and for integrable lattice models, such as the Ising and XXZ models, which are solvable by corner transfer matrix methods. Finally the free field results are extended to higher dimensions, and used to motivate a scaling form for the singular part of the entanglement entropy near a quantum phase transition.

https://iopscience.iop.org/article/10.1088/1742-5468/2004/06/P06002/pdf

Entanglement entropy and quantum field theory

The density-matrix renormalization group method (DMRG) has established itself over the last decade as the leading method for the simulation of the statics and dynamics of one-dimensional strongly correlated quantum lattice systems. In the further development of the method, the realization that DMRG operates on a highly interesting class of quantum states, so-called matrix product states (MPS), has allowed a much deeper understanding of the inner structure of the DMRG method, its further potential and its limitations. In this paper, I want to give a detailed exposition of current DMRG thinking in the MPS language in order to make the advisable implementation of the family of DMRG algorithms in exclusively MPS terms transparent. I then move on to discuss some directions of potentially fruitful further algorithmic development: while DMRG is a very mature method by now, I still see potential for further improvements, as exemplified by a number of recently introduced algorithms.

/pdf/the-density-matrix-renormalization-group-in-the-age-of-6718dr7b3l.pdf

The density-matrix renormalization group in the age of matrix product states

In order to optimize the ordering of the lattice sites in the momentum space and quantum chemistry versions of the density-matrix renormalization group (DMRG) method we have studied the separability and entanglement of the target state for the one-dimensional Hubbard model and various molecules. By analyzing the behavior of von Neumann entropy we have found criteria that help to fasten convergence. An initialization procedure has been developed which maximizes the Kullback-Leibler entropy and extends the active space in a dynamical fashion. The dynamically extended active space procedure reduces significantly the effective system size during the first half-sweep and accelerates the speed of convergence of momentum space DMRG and quantum chemistry DMRG to a great extent. The effect of lattice site ordering on the number of block states to be kept during the RG procedure is also investigated.

Optimizing the density-matrix renormalization group method using quantum information entropy

We have applied the momentum space version of the density-matrix renormalization-group method (k-DMRG) in quantum chemistry in order to study the accuracy of the algorithm in this new context. We have shown numerically that it is possible to determine the desired accuracy of the method in advance of the calculations by dynamically controlling the truncation error and the number of block states using a novel protocol that we dubbed dynamical block state selection protocol. The relationship between the real error and truncation error has been studied as a function of the number of orbitals and the fraction of filled orbitals. We have calculated the ground state of the molecules CH 2 , H 2 O, and F 2 as well as the first excited state of CH 2 . Our largest calculations were carried out with 57 orbitals, the largest number of block states was 1500-2000, and the largest dimensions of the Hilbert space of the superblock configuration was 800 0000-1 200 000.

http://export.arxiv.org/pdf/cond-mat/0204602

Controlling the accuracy of the density-matrix renormalization-group method: The dynamical block state selection approach

The treatment of high-dimensional problems such as the Schrodinger equation can be approached by concepts of tensor product approximation. We present general techniques that can be used for the treatment of high-dimensional optimization tasks and time-dependent equations, and connect them to concepts already used in many-body quantum physics. Based on achievements from the past decade, entanglement-based methods—developed from different perspectives for different purposes in distinct communities already matured to provide a variety of tools—can be combined to attack highly challenging problems in quantum chemistry. The aim of the present paper is to give a pedagogical introduction to the theoretical background of this novel field and demonstrate the underlying benefits through numerical applications on a text book example. Among the various optimization tasks, we will discuss only those which are connected to a controlled manipulation of the entanglement which is in fact the key ingredient of the methods considered in the paper. The selected topics will be covered according to a series of lectures given on the topic “New wavefunction methods and entanglement optimizations in quantum chemistry” at the Workshop on Theoretical Chemistry, February 18–21, 2014, Mariapfarr, Austria. © 2015 Wiley Periodicals, Inc.

Tensor product methods and entanglement optimization for ab initio quantum chemistry

We present a tree-tensor-network-based method to study strongly correlated systems with nonlocal interactions in higher dimensions. Although the momentum-space and quantum-chemistry versions of the density-matrix renormalization group (DMRG) method have long been applied to such systems, the spatial topology of DMRG-based methods allows efficient optimizations to be carried out with respect to one spatial dimension only. Extending the matrix-product-state picture, we formulate a more general approach by allowing the local sites to be coupled to more than two neighboring auxiliary subspaces. Following [Y. Shi, L. Duan, and G. Vidal, Phys. Rev. A 74, 022320 (2006)], we treat a treelike network ansatz with arbitrary coordination number $z$, where the $z=2$ case corresponds to the one-dimensional (1D) scheme. For this ansatz, the long-range correlation deviates from the mean-field value polynomially with distance, in contrast to the matrix-product ansatz, which deviates exponentially. The computational cost of the tree-tensor-network method is significantly smaller than that of previous DMRG-based attempts, which renormalize several blocks into a single block. In addition, we investigate the effect of unitary transformations on the local basis states and present a method for optimizing such transformations. For the 1D interacting spinless fermion model, the optimized transformation interpolates smoothly between real space and momentum space. Calculations carried out on small quantum chemical systems support our approach.

/pdf/simulating-strongly-correlated-quantum-systems-with-tree-3o79tflbhx.pdf

Simulating strongly correlated quantum systems with tree tensor networks

The treatment of high-dimensional problems such as the Schrodinger equation can be approached by concepts of tensor product approximation. We present general techniques that can be used for the treatment of high-dimensional optimization tasks and time-dependent equations, and connect them to concepts already used in many-body quantum physics. Based on achievements from the past decade, entanglement-based methods, -- developed from different perspectives for different purposes in distinct communities already matured to provide a variety of tools -- can be combined to attack highly challenging problems in quantum chemistry. The aim of the present paper is to give a pedagogical introduction to the theoretical background of this novel field and demonstrate the underlying benefits through numerical applications on a text book example. Among the various optimization tasks we will discuss only those which are connected to a controlled manipulation of the entanglement which is in fact the key ingredient of the methods considered in the paper. The selected topics will be covered according to a series of lectures given on the topic "New wavefunction methods and entanglement optimizations in quantum chemistry" at the Workshop on Theoretical Chemistry, 18 - 21 February 2014, Mariapfarr, Austria.

Örs Legeza

Papers

Optimizing the density-matrix renormalization group method using quantum information entropy

Controlling the accuracy of the density-matrix renormalization-group method: The dynamical block state selection approach

Tensor product methods and entanglement optimization for ab initio quantum chemistry

Simulating strongly correlated quantum systems with tree tensor networks

Tensor product methods and entanglement optimization for ab initio quantum chemistry