6 papers
Polynomial-time exact diagonalization via sparse guided eigenwalks
Zachary E. Chin, Mario Motta, Javier Robledo Moreno +3
Computing quantum ground states is generically difficult, but additional structure can sometimes allow diagonalization to be recast as a more feasible problem. For example, when th…
ffsim: Faster simulation of fermionic quantum circuits
Kevin J. Sung, Inho Choi, Mirko Amico +14
We present ffsim, an open-source software library for fast simulation of fermionic quantum circuits. ffsim exploits conservation of particle number and the z component of spin, sym…
Crossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes
Kenneth M. Merz, Akhil Shajan, Danil Kaliakin +20
Ab initio wavefunction methods provide accurate molecular simulations but their computational scaling restricts applications to small systems. We develop a workflow combining quant…
Quantum-centric simulation of hydrogen abstraction by sample-based quantum diagonalization and entanglement forging
Tyler Smith, Tanvi P. Gujarati, Mario Motta +11
The simulation of electronic systems is an anticipated application for quantum-centric computers, i.e. heterogeneous architectures where classical and quantum processing units oper…
Quantum-Centric Algorithm for Sample-Based Krylov Diagonalization
Jeffery Yu, Javier Robledo Moreno, Joseph T. Iosue +17
Approximating the ground state of many-body systems is a key computational bottleneck underlying important applications in physics and chemistry. The most widely known quantum algo…
Towards quantum-centric simulations of extended molecules: sample-based quantum diagonalization enhanced with density matrix embedding theory
Akhil Shajan, Danil Kaliakin, Abhishek Mitra +9
Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum em…