4 papers
The cost of quantum algorithms for biochemistry: A case study in metaphosphate hydrolysis
Ryan LaRose, Antonios M. Alvertis, Alan Bidart +10
We evaluate the quantum resource requirements for ATP/metaphosphate hydrolysis, one of the most important reactions in all of biology with implications for metabolism, cellular sig…
Reducing the Cost of Unitary Coupled Cluster via Active Space Partitioning
Prateek Vaish, Brenda Rubenstein
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. Howe…
Quantum Computing Beyond Ground State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State
Alan Bidart, Prateek Vaish, Tilas Kabengele +3
Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demons…
Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning
Abid Khan, Prateek Vaish, Yaoqi Pang +8
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and bioch…