Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations

Abstract

We have implemented the sweep algorithm for the variational optimization of SU(2) x U(1) (spin and particle number) invariant matrix product states (MPS) for general spin and particle number invariant fermionic Hamiltonians. This class includes non-relativistic quantum chemical systems within the Born-Oppenheimer approximation. High-accuracy ab-initio finite field results of the longitudinal static polarizabilities and second hyperpolarizabilities of one-dimensional hydrogen chains are presented. This allows to assess the performance of other quantum chemical methods. For small basis sets, MPS calculations in the saturation regime of the optical response properties can be performed. These results are extrapolated to the thermodynamic limit.

Submitted to J. Chem. Phys

References in corpus (23)

• The density-matrix renormalization group in the age of matrix product states
• Ab Initio Quantum Chemistry using the Density Matrix Renormalization Group
• From density-matrix renormalization group to matrix product states
• A class of ansatz wave functions for 1D spin systems and their relation to DMRG
• Tensor network decompositions in the presence of a global symmetry
• Measuring orbital interaction using quantum information theory
• Tensor network states and geometry
• Controlling the accuracy of the density matrix renormalization group method: The Dynamical Block State Selection approach
• Simulating Strongly Correlated Quantum Systems with Tree Tensor Networks
• The Non-Abelian Density Matrix Renormalization Group Algorithm
• Density matrix renormalization group algorithms with a single center site
• Quantum information analysis of electronic states at different molecular structures
• Multireference Correlation in Long Molecules with the Quadratic Scaling Density Matrix Renormalization Group
• Quantum data compression, quantum information generation, and the density-matrix renormalization group method
• Approximating strongly correlated spin and fermion wavefunctions with correlator product states
• Ground-State Properties of Quantum Many-Body Systems: Entangled-Plaquette States and Variational Monte Carlo
• Complete-Graph Tensor Network States: A New Fermionic Wave Function Ansatz for Molecules
• Analytic response theory for the density matrix renormalization group
• Matrix product decomposition and classical simulation of quantum dynamics in the presence of a symmetry
• Optimizing Hartree-Fock orbitals by the density-matrix renormalization group
• Dielectric Response of Periodic Systems from Quantum Monte Carlo Calculations
• A Density Matrix Renormalization Group Method Study of Optical Properties of Porphines and Metalloporphines
• Linear and Non-linear Susceptibilities from Diffusion Quantum Monte Carlo: Application to Periodic Hydrogen Chains

Cited by in corpus (23)

• The Density Matrix Renormalization Group in Chemistry and Molecular Physics: Recent Developments and New Challenges
• The density matrix renormalization group for ab initio quantum chemistry
• Tensor product methods and entanglement optimization for ab initio quantum chemistry
• CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
• N-electron valence state perturbation theory based on a density matrix renormalization group reference function, with applications to the chromium dimer and poly-p-phenylene vinylene oligomer
• Efficient description of strongly correlated electrons with mean-field cost
• Tensor network states and algorithms in the presence of a global SU(2) symmetry
• Density Matrix Renormalization Group with Efficient Dynamical Electron Correlation Through Range Separation
• DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
• Fermionic orbital optimisation in tensor network states
• Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer
• DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes
• Linear Response Theory for the Density Matrix Renormalization Group: Efficient Algorithms for Strongly Correlated Excited States
• The Thouless theorem for matrix product states and subsequent post-density matrix renormalization group methods
• Variational two-particle density matrix calculation for the Hubbard model below half filling using spin-adapted lifting conditions
• Nuclear-Electronic All-Particle Density Matrix Renormalization Group
• Electron Dynamics with the Time-Dependent Density Matrix Renormalization Group
• Exact NMR simulation of protein-size spin systems using tensor train formalism
• Reduced-density-matrix-based ab initio cavity quantum electrodynamics
• Density-Matrix Renormalization Group Algorithm with Multi-Level Active Space
• Extensive v2DM study of the one-dimensional Hubbard model for large lattice sizes: Exploiting translational invariance and parity
• Partition of Optical Properties Into Orbital Contributions
• Variational optimization of the 2DM: approaching three-index accuracy using extended cluster constraints