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Register a new userParticle Number Conservation and Block Structures in Matrix Product States
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Added by
Markus Bachmayr
Publication date
2021
fields
Informatics Engineering
and research's language is
English
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The eigenvectors of the particle number operator in second quantization are characterized by the block sparsity of their matrix product state representations. This is shown to generalize to other classes of operators. Imposing block sparsity yields a scheme for conserving the particle number that is commonly used in applications in physics. Operations on such block structures, their rank truncation, and implications for numerical algorithms are discussed. Explicit and rank-reduced matrix product operator representations of one- and two-particle operators are constructed that operate only on the non-zero blocks of matrix product states.
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In this paper, we investigate the randomized algorithms for block matrix multiplication from random sampling perspective. Based on the A-optimal design criterion, the optimal sampling probabilities and sampling block sizes are obtained. To improve the practicability of the block sizes, two modified ones with less computation cost are provided. With respect to the second one, a two step algorithm is also devised. Moreover, the probability error bounds for the proposed algorithms are given. Extensive numerical results show that our methods outperform the existing one in the literature.
We focus on symmetries related to matrices and vectors appearing in the simulation of quantum many-body systems. Spin Hamiltonians have special matrix-symmetry properties such as persymmetry. Furthermore, the systems may exhibit physical symmetries translating into symmetry properties of the eigenvectors of interest. Both types of symmetry can be exploited in sparse representation formats such as Matrix Product States (MPS) for the desired eigenvectors. This paper summarizes symmetries of Hamiltonians for typical physical systems such as the Ising model and lists resulting properties of the related eigenvectors. Based on an overview of Matrix Product States (Tensor Trains or Tensor Chains) and their canonical normal forms we show how symmetry properties of the vector translate into relations between the MPS matrices and, in turn, which symmetry properties result from relations within the MPS matrices. In this context we analyze different kinds of symmetries and derive appropriate normal forms for MPS representing these symmetries. Exploiting such symmetries by using these normal forms will lead to a reduction in the number of degrees of freedom in the MPS matrices. This paper provides a uniform platform for both well-known and new results which are presented from the (multi-)linear algebra point of view.
We analyze the the convergence behavior of block GMRES and characterize the phenomenon of stagnation which is then related to the behavior of the block FOM method. We generalize the block FOM method to generate well-defined approximations in the case that block FOM would normally break down, and these generalized solutions are used in our analysis. This behavior is also related to the principal angles between the column-space of the previous block GMRES residual and the current minimum residual constraint space. At iteration $j$, it is shown that the proper generalization of GMRES stagnation to the block setting relates to the columnspace of the $j$th block Arnoldi vector. Our analysis covers both the cases of normal iterations as well as block Arnoldi breakdown wherein dependent basis vectors are replaced with random ones. Numerical examples are given to illustrate what we have proven, including a small application problem to demonstrate the validity of the analysis in a less pathological case.
Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experimental techniques. The exact time evolution of a molecular system can, in principle, be obtained from the time-dependent version of full configuration interaction. Such an approach is, however, limited to few-atom systems due to the exponential increase of its cost with the system dimension. In the present work, we overcome this unfavorable scaling by employing the time-dependent density matrix renormalization group (TD-DMRG) which parametrizes the time-dependent wavefunction as a matrix product state. The time-dependent Schroedinger equation is then integrated with a sweep-based algorithm, as in standard time-independent DMRG. Unlike other TD-DMRG approaches, the one presented here leads to a set of coupled equations that can be integrated exactly. The resulting theory enables us to study real- and imaginary-time evolutions of Hamiltonians comprising more than 20 degrees of freedom that are challenging for current state-of-the-art quantum dynamics algorithms. We apply our algorithm to the simulation of quantum dynamics of models of increasing complexity, ranging from simple excitonic Hamiltonians to more complex ab-initio vibronic ones.
We devise a numerical scheme for the time evolution of matrix product operators by adapting the time-dependent variational principle for matrix product states [J. Haegeman et al, Phys. Rev. B 94, 165116 (2016)]. A simple augmentation of the initial operator $mathcal{O}$ by the Hamiltonian $H$ helps to conserve the average energy $mathrm{tr}[H mathcal{O}(t)]$ in the numerical scheme and increases the overall precision. As demonstration, we apply the improved method to a random operator on a small one-dimensional lattice, using the spin-1 Heisenberg XXZ model Hamiltonian; we observe that the augmentation reduces the trace-distance to the numerically exact time-evolved operator by a factor of 10, at the same computational cost.
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