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Register a new userTree tensor network state study of the ionic-neutral curve crossing of LiF
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We present a tree-tensor-network-state (TTNS) method study of the ionic-neutral curve crossing of LiF. For this ansatz, the long-range correlation deviates from the mean-field value polynomially with distance, thus for quantum chemical applications the computational cost could be significantly smaller than that of previous attempts using the density matrix renormalization group (DMRG) method. Optimization of the tensor network topology and localization of the avoided crossing are discussed in terms of entanglement.
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Tensor network states (TNS) are a powerful approach for the study of strongly correlated quantum matter. The curse of dimensionality is addressed by parametrizing the many-body state in terms of a network of partially contracted tensors. These tensors form a substantially reduced set of effective degrees of freedom. In practical algorithms, functionals like energy expectation values or overlaps are optimized over certain sets of TNS. Concerning algorithmic stability, it is important whether the considered sets are closed because, otherwise, the algorithms may approach a boundary point that is outside the TNS set and tensor elements diverge. We discuss the closedness and geometries of TNS sets, and we propose regularizations for optimization problems on non-closed TNS sets. We show that sets of matrix product states (MPS) with open boundary conditions, tree tensor network states (TTNS), and the multiscale entanglement renormalization ansatz (MERA) are always closed, whereas sets of translation-invariant MPS with periodic boundary conditions (PBC), heterogeneous MPS with PBC, and projected entangled pair states (PEPS) are generally not closed. The latter is done using explicit examples like the W state, states that we call two-domain states, and fine-grain
The study of critical quantum many-body systems through conformal field theory (CFT) is one of the pillars of modern quantum physics. Certain CFTs are also understood to be dual to higher-dimensional theories of gravity via the anti-de Sitter/conformal field theory (AdS/CFT) correspondence. To reproduce various features of AdS/CFT, a large number of discrete models based on tensor networks have been proposed. Some recent models, most notably including toy models of holographic quantum error correction, are constructed on regular time-slice discretizations of AdS. In this work, we show that the symmetries of these models are well suited for approximating CFT states, as their geometry enforces a discrete subgroup of conformal symmetries. Based on these symmetries, we introduce the notion of a quasiperiodic conformal field theory (qCFT), a critical theory less restrictive than full CFT with characteristic multi-scale quasiperiodicity. We discuss holographic code states and their renormalization group flow as specific implementations of a qCFT with fractional central charges and argue that their behavior generalizes to a large class of existing and future models. Beyond approximating CFT properties, we show that these can be best understood as belonging to a new paradigm of discrete holography.
By means of the Jastrow correlated antisymmetrized geminal power (JAGP) wave function and quantum Monte Carlo (QMC) methods, we study the ground state properties of the oligoacene series, up to the nonacene. The JAGP is the accurate variational realization of the resonating-valence-bond (RVB) ansatz proposed by Pauling and Wheland to describe aromatic compounds. We show that the long-ranged RVB correlations built in the acenes ground state are detrimental for the occurrence of open-shell diradical or polyradical instabilities, previously found by lower-level theories. We substantiate our outcome by a direct comparison with another wave function, tailored to be an open-shell singlet (OSS) for long-enough acenes. By comparing on the same footing the RVB and OSS wave functions, both optimized at a variational QMC level, and further projected by the lattice regularized diffusion Monte Carlo (LRDMC) method, we prove that the RVB wave function has always a lower variational energy and better nodes than the OSS, for all molecular species considered in this work. The entangled multi-reference RVB state acts against the electron edge localization implied by the OSS wave function, and weakens the diradical tendency for higher oligoacenes. These properties are reflected by several descriptors, including wave function parameters, bond length alternation, aromatic indices, and spin-spin correlation functions. In this context, we propose a new aromatic index estimator suitable for geminal wave functions. For the largest acenes taken into account, the long-range decay of the charge-charge correlation functions is compatible with a quasi-metallic behavior.
Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross-Oliveira-Kohn (GOK) and $N$-centered ensemble formalisms, which are mathematically very similar and allow for an in-principle-exact description of neutral and charged electronic excitations, respectively, are discussed. Key exact results like, for example, the equivalence between the infamous derivative discontinuity problem and the description of weight dependencies in the ensemble exchange-correlation density functional, are highlighted. The variational evaluation of orbital-dependent ensemble Hartree-exchange (Hx) energies is discussed in detail. We show in passing that state-averaging individual exact Hx energies can lead to severe (solvable though) $v$-representability issues. Finally, we explore the possibility to use the concept of density-driven correlation, which has been recently introduced and does not exist in regular ground-state DFT, for improving state-of-the-art correlation density-functional approximations for ensembles. The present review reflects the efforts of a growing community to turn ensemble DFT into a rigorous and reliable low-cost computational method for excited states. We hope that, in the near future, this contribution will stimulate new formal and practical developments in the field.
Tensor networks are a central tool in condensed matter physics. In this paper, we study the task of tensor network non-zero testing (TNZ): Given a tensor network T, does T represent a non-zero vector? We show that TNZ is not in the Polynomial-Time Hierarchy unless the hierarchy collapses. We next show (among other results) that the special cases of TNZ on non-negative and injective tensor networks are in NP. Using this, we make a simple observation: The commuting variant of the MA-complete stoquastic k-SAT problem on D-dimensional qudits is in NP for logarithmic k and constant D. This reveals the first class of quantum Hamiltonians whose commuting variant is known to be in NP for all (1) logarithmic k, (2) constant D, and (3) for arbitrary interaction graphs.
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