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Efficient quantum computation of molecular forces and other energy gradients
Thomas E. O'Brien, Michael Streif, Nicholas C. Rubin +12
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the comp…
Towards the Simulation of Large Scale Protein-Ligand Interactions on NISQ-era Quantum Computers
Fionn D. Malone, Robert M. Parrish, Alicia R. Welden +6
We explore the use of symmetry-adapted perturbation theory (SAPT) as a simple and efficient means to compute interaction energies between large molecular systems with a hybrid meth…
Noisy intermediate-scale quantum (NISQ) algorithms
Kishor Bharti, Alba Cervera-Lierta, Thi Ha Kyaw +11
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…