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View article: Faster Quantum Chemistry Simulations on a Quantum Computer with Improved Tensor Factorization and Active Volume Compilation
Faster Quantum Chemistry Simulations on a Quantum Computer with Improved Tensor Factorization and Active Volume Compilation Open
Electronic structure calculations of molecular systems are among the most promising applications for fault-tolerant quantum computing (FTQC) in quantum chemistry and drug design. However, while recent algorithmic advancements such as qubit…
View article: Data for "Faster quantum chemistry simulations on a quantum computer with improved tensor factorization and active volume compilation"
Data for "Faster quantum chemistry simulations on a quantum computer with improved tensor factorization and active volume compilation" Open
The reconstruct_integrals.py script takes decomposed integral tensors and generates the 1-body and 2-body matrix elements of the Hamiltonian from them.Executing the script requires numpy and h5py. There is data for P450 and FeMoco. Files w…
View article: Quantum sampling algorithms for quantum state preparation and matrix block-encoding
Quantum sampling algorithms for quantum state preparation and matrix block-encoding Open
The problems of quantum state preparation and matrix block-encoding are ubiquitous in quantum computing: they are crucial parts of various quantum algorithms for the purpose for initial state preparation as well as loading problem relevant…
View article: Information flow in parameterized quantum circuits
Information flow in parameterized quantum circuits Open
In this work, we introduce a new way to quantify information flow in quantum systems, especially for parameterized quantum circuits (PQCs). We use a graph representation of the circuits and propose a new distance metric using the mutual in…
View article: Fault-Tolerant Quantum Algorithm for Symmetry-Adapted Perturbation Theory
Fault-Tolerant Quantum Algorithm for Symmetry-Adapted Perturbation Theory Open
The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here, we consider the symmetry-adapted perturbation-theory (SAPT) com…
View article: Fault-tolerant quantum computation of molecular observables
Fault-tolerant quantum computation of molecular observables Open
Over the past three decades significant reductions have been made to the cost of estimating ground-state energies of molecular Hamiltonians with quantum computers. However, comparatively little attention has been paid to estimating the exp…
View article: Fault-tolerant quantum algorithm for symmetry-adapted perturbation theory
Fault-tolerant quantum algorithm for symmetry-adapted perturbation theory Open
The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here we consider the symmetry-adapted perturbation theory (SAPT) comp…
View article: Supplementary data for "Fault-tolerant quantum algorithm for symmetry-adapted perturbation theory"
Supplementary data for "Fault-tolerant quantum algorithm for symmetry-adapted perturbation theory" Open
Supplementary data belonging to "Fault-tolerant quantum algorithm for symmetry-adapted perturbation theory". The data includes geometries for the molecules in the paper as well as the Hamiltonian matrix elements, orbital coefficients and o…
View article: Supplementary data for "Fault-tolerant quantum algorithm for symmetry-adapted perturbation theory"
Supplementary data for "Fault-tolerant quantum algorithm for symmetry-adapted perturbation theory" Open
Supplementary data belonging to "Fault-tolerant quantum algorithm for symmetry-adapted perturbation theory". The data includes geometries for the molecules in the paper as well as the Hamiltonian matrix elements, orbital coefficients and o…
View article: Fault-tolerant quantum computation of molecular observables
Fault-tolerant quantum computation of molecular observables Open
Over the past three decades significant reductions have been made to the cost of estimating ground-state energies of molecular Hamiltonians with quantum computers. However, comparatively little attention has been paid to estimating the exp…
View article: State Preparation Boosters for Early Fault-Tolerant Quantum Computation
State Preparation Boosters for Early Fault-Tolerant Quantum Computation Open
Quantum computing is believed to be particularly useful for the simulation of chemistry and materials, among the various applications. In recent years, there have been significant advancements in the development of near-term quantum algori…
View article: Connecting geometry and performance of two-qubit parameterized quantum circuits
Connecting geometry and performance of two-qubit parameterized quantum circuits Open
Parameterized quantum circuits (PQCs) are a central component of many variational quantum algorithms, yet there is a lack of understanding of how their parameterization impacts algorithm performance. We initiate this discussion by using pr…
View article: Information flow in parameterized quantum circuits
Information flow in parameterized quantum circuits Open
In this work, we introduce a new way to quantify information flow in quantum systems, especially for parameterized quantum circuits. We use a graph representation of the circuits and propose a new distance metric using the mutual informati…
View article: Noisy intermediate-scale quantum algorithms
Noisy intermediate-scale quantum algorithms Open
A universal fault-tolerant quantum computer that can efficiently solve problems such as integer factorization and unstructured database search requires millions of qubits with low error rates and long coherence times. While the experimenta…
View article: State Preparation Boosters for Early Fault-Tolerant Quantum Computation
State Preparation Boosters for Early Fault-Tolerant Quantum Computation Open
Quantum computing is believed to be particularly useful for the simulation of chemistry and materials, among the various applications. In recent years, there have been significant advancements in the development of near-term quantum algori…
View article: ORQVIZ: Visualizing High-Dimensional Landscapes in Variational Quantum Algorithms
ORQVIZ: Visualizing High-Dimensional Landscapes in Variational Quantum Algorithms Open
Variational Quantum Algorithms (VQAs) are promising candidates for finding practical applications of near to mid-term quantum computers. There has been an increasing effort to study the intricacies of VQAs, such as the presence or absence …
View article: Connecting geometry and performance of two-qubit parameterized quantum circuits
Connecting geometry and performance of two-qubit parameterized quantum circuits Open
Parameterized quantum circuits (PQCs) are a central component of many variational quantum algorithms, yet there is a lack of understanding of how their parameterization impacts algorithm performance. We initiate this discussion by using pr…
View article: FLIP: A flexible initializer for arbitrarily-sized parametrized quantum circuits
FLIP: A flexible initializer for arbitrarily-sized parametrized quantum circuits Open
When compared to fault-tolerant quantum computational strategies, variational quantum algorithms stand as one of the candidates with the potential of achieving quantum advantage for real-world applications in the near term. However, the op…
View article: Noisy intermediate-scale quantum (NISQ) algorithms
Noisy intermediate-scale quantum (NISQ) algorithms Open
A universal fault-tolerant quantum computer that can solve efficiently problems such as integer factorization and unstructured database search requires millions of qubits with low error rates and long coherence times. While the experimenta…
View article: Quantum computer-aided design: digital quantum simulation of quantum processors
Quantum computer-aided design: digital quantum simulation of quantum processors Open
With the increasing size of quantum processors, sub-modules that constitute the processor hardware will become too large to accurately simulate on a classical computer. Therefore, one would soon have to fabricate and test each new design p…
View article: OpenFermion: the electronic structure package for quantum computers
OpenFermion: the electronic structure package for quantum computers Open
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult du…
View article: Low-depth circuit ansatz for preparing correlated fermionic states on a quantum computer
Low-depth circuit ansatz for preparing correlated fermionic states on a quantum computer Open
Quantum simulations are bound to be one of the main applications of near-term quantum computers. Quantum chemistry and condensed matter physics are expected to benefit from these technological developments. Several quantum simulation metho…
View article: A framework for algorithm deployment on cloud-based quantum computers
A framework for algorithm deployment on cloud-based quantum computers Open
In recent years, the field of quantum computing has significantly developed in both the improvement of hardware as well as the assembly of various software tools and platforms, including cloud access to quantum devices. Unfortunately, many…
View article: Quantum Computer Simulates Excited States of Molecule
Quantum Computer Simulates Excited States of Molecule Open
Harnessing the full power of nascent quantum processors requires the efficient management of a limited number of quantum bits with finite coherent lifetimes.Hybrid algorithms, such as the variational quantum eigensolver (VQE), leverage cla…
View article: Low-depth circuit ansatz for preparing correlated fermionic states on a\n quantum computer
Low-depth circuit ansatz for preparing correlated fermionic states on a\n quantum computer Open
Quantum simulations are bound to be one of the main applications of near-term\nquantum computers. Quantum chemistry and condensed matter physics are expected\nto benefit from these technological developments. Several quantum simulation\nme…