Transfer matrices and excitations with matrix product states

We present exact results for the susceptibility of the interacting resonant\nlevel model in equilibrium. Detailed simulations using both the Numerical\nRenormalization Group and Density Matrix Renormalization Group were performed\nin order to compare with closed analytical expressions. By first bosonizing the\nmodel and then utilizing the integrability of the resulting boundary\nsine-Gordon model, one finds an analytic expression for the relevant energy\nscale $T_K$ with excellent agreement to the numerical results. On the other\nhand, direct application of the Bethe ansatz of the interacting resonant level\nmodel does not correctly reproduce $T_K$ - however if the bare parameters in\nthe model are renormalised, then quantities obtained via the direct Bethe\nansatz such as the occupation of the resonant level as a function of the local\nchemical potential do match the numerical results. The case of one lead is\nstudied in the most detail, with many results also extending to multiple leads,\nalthough there still remain open questions in this case.\n

The density-matrix renormalization group (DMRG) method 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. The DMRG is a method that shares features of a renormalization group procedure (which here generates a flow in the space of reduced density operators) and of a variational method that operates on a highly interesting class of quantum states, so-called matrix product states (MPSs). The DMRG method is presented here entirely in the MPS language. While the DMRG generally fails in larger two-dimensional systems, the MPS picture suggests a straightforward generalization to higher dimensions in the framework of tensor network states. The resulting algorithms, however, suffer from difficulties absent in one dimension, apart from a much more unfavourable efficiency, such that their ultimate success remains far from clear at the moment.

CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

Over the last decade, the density-matrix renormalization group (DMRG) has emerged as the most powerful method for the simulation of strongly correlated one-dimensional (1D) quantum systems. Input from quantum information has allowed to trace the method's performance to the entanglement properties of quantum states, revealing why it works so well in 1D and not so well in 2D; it has allowed to devise algorithms for time-dependent quantum systems and, by clarifying the link between DMRG and Wilson's numerical renormalization group (NRG), for quantum impurity systems.

A key property of many-body localized Hamiltonians is the area law entanglement of even highly excited eigenstates. Matrix product states (MPS) can be used to efficiently represent low entanglement (area law) wave functions in one dimension. An important application of MPS is the widely used density matrix renormalization group (DMRG) algorithm for finding ground states of one-dimensional Hamiltonians. Here, we develop two algorithms, the shift-and-invert MPS (SIMPS) and excited state DMRG which find highly excited eigenstates of many-body localized Hamiltonians. Excited state DMRG uses a modified sweeping procedure to identify eigenstates, whereas SIMPS applies the inverse of the shifted Hamiltonian to a MPS multiple times to project out the targeted eigenstate. To demonstrate the power of these methods, we verify the breakdown of the eigenstate thermalization hypothesis in the many-body localized phase of the random field Heisenberg model, show the saturation of entanglement in the many-body localized phase, and generate local excitations.

With the development of computing technology, numerical exact diagonalization method plays a vital role in modern computational condensed matter physics, especially in the research area of strongly correlated electron systems: it becomes a benchmark for other numerical computational techniques, such as quantum Monte Carlo, numerical renormalization group, density matrix renormalization group, and dynamic mean field theory. In this paper, we first numerically exactly diagonalize the three-dimensional hydrogen atom with the combination of finite-difference method, and find that the numerical wave function of ground state is in good agreement with the analytical calculations. We then turn to discuss the space dimension confinement hydrogen system, two-dimensional hydrogen atom, and notice that the numerical wave function is no longer in agreement with the analytical calculation, where the ground state wave function has a numerical singularity as radius approaches to zero. Compared with the case of the three-dimensional hydrogen atom, this issue mainly comes from the nature of space dimension confinement. To resolve such an issue of numerical singularity in two-dimensional hydrogen atom, we need to construct a new discrete and normalized Bessel function as a basis to study the ground state behavior of dimension confinement system based on the framework of Lanczos-type numerical exact diagonalization. The constructed normalized Bessel basis is orthogonal and discrete, and thus becomes suitable for practical calculation. Besides, these prominent properties of such a Bessel basis greatly reduce the complexity and difficulty in practical calculation, and thus makes computing work efficient. In addition, Lanczos-type numerical exact diagonalization method can extremely speed up the process of solving the eigenvalue equation. As a result, such a high efficient calculation of our method demonstrates the consistence between numerical and analytical ground state energy value, and the corresponding wave function with enough truncated basis number. Since this kind of numerical singularity occurs in many space dimension confinement systems, our finding for constructing a new discrete Bessel basis function may be helpful in studying the quantum systems with numerical singularity behaviors in wavefunctions in future. On the other hand, it should be pointed out that the Bessel basis is incorporated into the linear augment plane wave method in the density functional theory to study the electronic band structure of the condensed material and obtain high accurate results, especially in the theoretical prediction of topological insulators and in experimental realization as well.

We present a method to apply the well-known matrix product state (MPS) formalism to partially separable states in solid state systems. The computational effort of our method is equal to the effort of the standard density matrix renormalisation group (DMRG) algorithm. Consequently, it is applicable to all usually considered condensed matter systems where the DMRG algorithm is successful. We also show in exemplary cases, that polymerisation properties of ground states are closely connected to properties of partial separability, even if the ground state itself is not partially separable.

We review the variational principle in the density matrix renormalization group (DMRG) method, which maximizes an approximate partition function within a restricted degrees of freedom; at zero temperature, DMRG mini- mizes the ground state energy. The variational principle is applied to two-dimensional (2D) classical lattice models, where the density matrix is expressed as a product of corner transfer matrices. (CTMs) DMRG related fields and future directions of DMRG are briefly discussed.

Transfer-matrix renormalization group method for general Markov random fields

The simulations of spectroscopy and quantum dynamics are of vital importance to the understanding of the electronic processes in complex systems, including the radiative/radiationless electronic relaxation relevant for optical emission, charge/energy transfer in molecular aggregates related to carrier mobility in organic materials, as well as photovoltaic and thermoelectric conversion, light‐harvesting and spin transport, and so forth. In recent years, time‐dependent density matrix renormalization group (TD‐DMRG) has emerged as a general, numerically accurate and efficient method for high‐dimensional full‐quantum dynamics. This review will cover the fundamental algorithms of TD‐DMRG in the modern framework of matrix product states (MPS) and matrix product operators (MPO), including the basic algebra with respect to MPS and MPO, the novel time evolution schemes to propagate MPS, and the automated MPO construction algorithm to encode generic Hamiltonian. Most importantly, the proposed method can handle the mixed state density matrix at finite temperature, enabling quantum statistical description for molecular aggregates. We demonstrate the performance of TD‐DMRG by benchmarking with the current state‐of‐the‐art methods for simulating quantum dynamics of the spin‐boson model and the Frenkel–Holstein(–Peierls) model. As applications of TD‐DMRG to real‐world problems, we present theoretical investigations of carrier mobility and spectral function of rubrene crystal, and the radiationless decay rate of azulene with an anharmonic potential energy surface.This article is categorized under: Theoretical and Physical Chemistry > Statistical Mechanics Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics Software > Simulation Methods

We study misfit dislocations in a two-dimensional elastic lattice model of epitaxy using Green's function. The interaction between the dislocations of the lattice model is compared with that of continuum elasticity theory. It is found that the behavior of the lattice model at a long distance agrees with that of standard continuum theory, but an additional interaction between dislocations due to extra forces around the dislocation core is important. The extra forces also lead to an increase in the dislocation interval. On a flat adsorbate surface with a periodic array of misfit dislocations, the preferential adsorption site is found to be either on the top or at the midpoint of the dislocations depending on the sign of the force dipole moment of the adatom and the sign of the misfit parameter.

Recently, the Density Matrix Renormalization Group (DMRG) has been extended to calculate the time evolution of an arbitrary state. Here, we will discuss this extension of the DMRG method, in particular, the general properties of the DMRG that are relevant to the extension, the basic issues that are involved in calculating timedependence within the DMRG, and the first attempts at formulating time-dependent DMRG (t-DMRG) algorithms. Moreoever, we describe adaptive t-DMRG methods, which tailor the reduced Hilbert space to one particular time step and which are therefore the most efficient algorithms for the majority of applications. Finally, we discuss in detail the application of the t-DMRG to a system of interacting spinless fermions which are quenched by suddenly changing the interaction strength. This system provides a very useful test bed for the method, but also raises physical issues which are illustrative of the general behavior of quenched interacting quantum systems.

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

Based on the contractor renormalization group (CORE) method and the density matrix renormalization group (DMRG) method, a new computational scheme, which is called the block density matrix renormalization group with effective interactions (BDMRG-EI), is proposed to deal with the numerical computation of quantum correlated systems. Different from the conventional CORE method in calculating the blocks and the fragments, where the DMRG method instead of the exact diagonalization is employed in BDMRG-EI, BDMRG-EI makes the calculations of larger blocks and fragments applicable. Integrating DMRG's advantage of high accuracy and CORE's advantage of low computational costs, BDMRG-EI can be widely used for the theoretical calculations of the ground state and low-lying excited states of large systems with simple or complicated connectivity. Test calculations on a 240 site one-dimensional chain and a double-layer polyacene oligomer containing 48 hexagons with the spin-1/2 Heisenberg Hamiltonian demonstrate the efficiency and potentiality of the method.

We compute the spectral functions for the two-site dynamical cluster theory and for the two-orbital dynamical mean-field theory in the density-matrix renormalization group (DMRG) framework using Chebyshev expansions represented with matrix product states (MPS). We obtain quantitatively precise results at modest computational effort through technical improvements regarding the truncation scheme and the Chebyshev rescaling procedure. We furthermore establish the relation of the Chebyshev iteration to real-time evolution, and discuss technical aspects as computation time and implementation in detail.