The density matrix renormalization group for ab initio quantum chemistry

During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product state (MPS), is a low-rank decomposition of the full configuration interaction tensor. The virtual dimension of the MPS, the rank of the decomposition, controls the size of the corner of the many-body Hilbert space that can be reached with the ansatz. This parameter can be systematically increased until numerical convergence is reached. The MPS ansatz naturally captures exponentially decaying correlation functions. Therefore DMRG works extremely well for noncritical one-dimensional systems. The active orbital spaces in quantum chemistry are however often far from one-dimensional, and relatively large virtual dimensions are required to use DMRG for ab initio quantum chemistry (QC-DMRG). The QC-DMRG algorithm, its computational cost, and its properties are discussed. Two important aspects to reduce the computational cost are given special attention: the orbital choice and ordering, and the exploitation of the symmetry group of the Hamiltonian. With these considerations, the QC-DMRG algorithm allows to find numerically exact solutions in active spaces of up to 40 electrons in 40 orbitals.Comment: 24 pages; 10 figures; based on arXiv:1405.1225; invited review for European Physical Journal

Quantum-to-Classical Correspondence and Hubbard-Stratonovich Dynamical Systems, a Lie-Algebraic Approach

We propose a Lie-algebraic duality approach to analyze non-equilibrium evolution of closed dynamical systems and thermodynamics of interacting quantum lattice models (formulated in terms of Hubbard-Stratonovich dynamical systems). The first part of the paper utilizes a geometric Hilbert-space-invariant formulation of unitary time-evolution, where a quantum Hamiltonian is viewed as a trajectory in an abstract Lie algebra, while the sought-after evolution operator is a trajectory in a dynamic group, generated by the algebra via exponentiation. The evolution operator is uniquely determined by the time-dependent dual generators that satisfy a system of differential equations, dubbed here dual Schrodinger-Bloch equations, which represent a viable alternative to the conventional Schrodinger formulation. These dual Schrodinger-Bloch equations are derived and analyzed on a number of specific examples. It is shown that deterministic dynamics of a closed classical dynamical system occurs as action of a symmetry group on a classical manifold and is driven by the same dual generators as in the corresponding quantum problem. This represents quantum-to-classical correspondence. In the second part of the paper, we further extend the Lie algebraic approach to a wide class of interacting many-particle lattice models. A generalized Hubbard-Stratonovich transform is proposed and it is used to show that the thermodynamic partition function of a generic many-body quantum lattice model can be expressed in terms of traces of single-particle evolution operators governed by the dynamic Hubbard-Stratonovich fields. Finally, we derive Hubbard-Stratonovich dynamical systems for the Bose-Hubbard model and a quantum spin model and use the Lie-algebraic approach to obtain new non-perturbative dual descriptions of these theories.Comment: 25 pages, 1 figure; v2: citations adde

Spin facilitated Ising model with long range interaction

We study the dynamics of a spin facilitated Ising model with long range kinetic constraints. To formulate those restrictions within an analytical approach we introduce the size of a kinetic active environment of a given spin. Based on a Master equation in second quantized form, the spin-autocorrelation function is calculated. It exhibits a pronounced slow dynamics, manifested by a logarithmic decay law of the spin-autocorrelation function. In case of an infinite kinetic interaction the mean field solution yields an asymptotic exact expression for the autocorrelation function which is in excellent agreement with Monte Carlo Simulations for finite interaction lengths. With increasing size of the active zone the cooperative processes, characterizing the facilitated model with short range kinetic interaction, become irrelevant. We demonstrate that the long range kinetic interaction dominates the actual spin configurations of the whole system and the mean field solution is the exact one.Comment: 18 pages, 5 figure