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PySCF: the Python‐based simulations of chemistry framework
The capabilities and design philosophy of the current version of the PySCF package are document, which is as efficient as the best existing C or Fortran‐based quantum chemistry programs.
Density matrix embedding: a simple alternative to dynamical mean-field theory.
Frequency independence and the minimal bath make DMET a computationally simple and efficient method and compared to benchmark data, total energies, correlation functions, and metal-insulator transitions are well reproduced, at a tiny computational cost.
Quantum Simulation of Electronic Structure with Linear Depth and Connectivity.
It is conjecture that no explicit Trotter step of the electronic structure Hamiltonian is possible with fewer entangling gates, even with arbitrary connectivities, which represents significant practical improvements on the cost of mostTrotter-based algorithms for both variational and phase-estimation-based simulation of quantum chemistry.
Efficient tree tensor network states (TTNS) for quantum chemistry: generalizations of the density matrix renormalization group algorithm.
The concept of half-renormalization is introduced which greatly improves the efficiency of the calculations and demonstrates the strengths and weaknesses of tree tensor network states versus matrix product states.
Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group
We study the recently developed Density Matrix Renormalization Group (DMRG) algorithm in the context of quantum chemistry. In contrast to traditional approaches, this algorithm is believed to yield
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Detailed benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset methods for intermolecular interactions, and tests of the accuracy of implicit solvation models are provided.
The radical character of the acenes: a density matrix renormalization group study.
Examination of several measures of radical character, including the natural orbitals, effective number of unpaired electrons, and various correlation functions, suggests that the longer acene ground states are polyradical in nature.
Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms
Numerical results for ground-state and excited-state properties (energies, double occupancies, and Matsubara-axis self-energies) of the single-orbital Hubbard model on a two-dimensional square
The density matrix renormalization group in quantum chemistry.
A pedagogical overview of the basic challenges of strong correlation, how the density matrix renormalization group works, a survey of its existing applications to molecular problems, and some thoughts on the future of the method are provided.
Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene.
The resulting DMRG-CASSCF method is used to study the low-lying excited states of the all-trans polyenes up to C24H26 as well as beta-carotene, correlating with near-exact accuracy the optimized complete pi-valence space with up to 24 active electrons and orbitals.