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Qubitization of Arbitrary Basis Quantum Chemistry Leveraging Sparsity and Low Rank Factorization
Recent work has dramatically reduced the gate complexity required to quantum simulate chemistry by using linear combinations of unitaries based methods to exploit structure in the plane wave basisExpand
Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and validation.Expand
Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution
The accurate computation of Hamiltonian ground, excited and thermal states on quantum computers stands to impact many problems in the physical and computer sciences, from quantum simulation toExpand
Quantum Imaginary Time Evolution, Quantum Lanczos, and Quantum Thermal Averaging
The quantum imaginary time evolution and quantum Lanczos algorithms are described, analogs of classical algorithms for ground (and excited) states, but with exponentially reduced space and time requirements per iteration, and without deep circuits, ancillae, or high-dimensional non-linear optimization. Expand
Recent developments in the PySCF program package.
The design and philosophy behind PySCF, a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows, is explained. Expand
Low rank representations for quantum simulation of electronic structure
The quantum simulation of quantum chemistry is a promising application of quantum computers. However, for N molecular orbitals, the $\mathcal{O}(N^4)$ gate complexity of performing Hamiltonian andExpand
Quantum Computation of Finite-Temperature Static and Dynamical Properties of Spin Systems Using Quantum Imaginary Time Evolution
This work demonstrates that the ansatz-independent QITE algorithm is capable of computing diverse finite-temperature observables on near-term quantum devices. Expand
Quantum Filter Diagonalization with Double-Factorized Hamiltonians
We demonstrate a method that merges the quantum filter diagonalization (QFD) approach for hybrid quantum/classical solution of the time-independent electronic Schrödinger equation with a low-rankExpand
Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method
The auxiliary‐field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time‐independent Schrödinger equation in atoms, molecules, solids, and a variety of modelExpand
Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides, resulting in experiment-free reference values to assess the accuracy of modern emerging and scalable approaches to the many-electron problem. Expand