activity
20142023
most citedRecent developments in the PySCF program package

1.2k citations · 5.5k across the 46 of their papers we have counts for

collaborators

46 papers

quant-ph2023

Adiabatic quantum imaginary time evolution

Kasra Hejazi, Mario Motta, Garnet Kin-Lic Chan

We introduce an adiabatic state preparation protocol which implements quantum imaginary time evolution under the Hamiltonian of the system. Unlike the original quantum imaginary ti…

quant-ph2023★ 4 cited

High-fidelity dimer excitations using quantum hardware

Norhan M. Eassa, Joe Gibbs, Zoe Holmes +7

Many-body entangled quantum spin systems exhibit emergent phenomena such as topological quantum spin liquids with distinct excitation spectra accessed in inelastic neutron scatteri…

quant-ph2023★ 6 cited

Enhancing the Expressivity of Variational Neural, and Hardware-Efficient Quantum States Through Orbital Rotations

Javier Robledo Moreno, Jeffrey Cohn, Dries Sels +1

Variational approaches, such as variational Monte Carlo (VMC) or the variational quantum eigensolver (VQE), are powerful techniques to tackle the ground-state many-electron problem…

quant-ph2023★ 19 cited

Hierarchical Clifford transformations to reduce entanglement in quantum chemistry wavefunctions

Ryan V. Mishmash, Tanvi P. Gujarati, Mario Motta +3

The performance of computational methods for many-body physics and chemistry is strongly dependent on the choice of basis used to cast the problem; hence, the search for better bas…

quant-ph2022★ 16 cited

A stochastic quantum Krylov protocol with double factorized Hamiltonians

Nicholas H. Stair, Cristian L. Cortes, Robert M. Parrish +2

We propose a class of randomized quantum Krylov diagonalization (rQKD) algorithms capable of solving the eigenstate estimation problem with modest quantum resource requirements. Co…

quant-ph2022★ 29 cited

Challenges in the use of quantum computing hardware-efficient Ansatze in electronic structure theory

Ruhee D'Cunha, T. Daniel Crawford, Mario Motta +1

Advances in quantum computation for electronic structure, and particularly heuristic quantum algorithms, create an ongoing need to characterize the performance and limitations of t…