5 citations · 13 across the 4 of their papers we have counts for
6 papers
Accurate quantum simulation of molecular ground and excited states with a transcorrelated Hamiltonian
Ashutosh Kumar, Ayush Asthana, Conner Masteran +5
NISQ era devices suffer from a number of challenges like limited qubit connectivity, short coherence times and sizable gate error rates. Thus, quantum algorithms are desired that r…
QUBO-based density matrix electronic structure method
Christian F. A. Negre, Alejandro Lopez-Bezanilla, Yu Zhang +4
Density matrix electronic structure theory is used in many quantum chemistry methods to "alleviate" the computational cost that arises from directly using wave functions. Although…
Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics
Dewi Yokelson, Nikolay V. Tkachenko, Robert Robey +2
Using a realistic molecular catalyst system, we conduct scaling studies of ab initio molecular dynamics simulations using the CP2K code on both Intel Xeon CPU and NVIDIA V100 GPU a…
Computing molecular excited states on a D-Wave quantum annealer
Alexander Teplukhin, Brian K. Kendrick, Susan M. Mniszewski +6
The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algo…
Downfolding the Molecular Hamiltonian Matrix using Quantum Community Detection
Susan M. Mniszewski, Pavel A. Dub, Sergei Tretiak +3
Calculating the ground state energy of a molecule efficiently is of great interest in quantum chemistry. The exact numerical solution of the electronic Schrodinger equation remains…
Electronic structure with direct diagonalization on a D-Wave quantum annealer
Alexander Teplukhin, Brian K. Kendrick, Sergei Tretiak +1
Quantum chemistry is regarded to be one of the first disciplines that will be revolutionized by quantum computing. Although universal quantum computers of practical scale may be ye…