91 citations · 266 across the 21 of their papers we have counts for
22 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 +21
We develop a workflow decomposing a molecule into fragments via quantum embedding and simulating them with a heterogeneous quantum-classical (HQC) method. We sample fragment electr…
Sample-based quantum diagonalization as parallel fragment solver for the localized active space self-consistent field method
Qiaohong Wang, Mario Motta, Ruhee D'Cunha +7
Accurately and efficiently describing strongly correlated electronic systems is a central challenge in quantum computational chemistry, with classical and quantum computers. The lo…
Closed-loop calculations of electronic structure on a quantum processor and a classical supercomputer at full scale
Tomonori Shirakawa, Javier Robledo-Moreno, Toshinari Itoko +18
Quantum computers must operate in concert with classical computers to deliver on the promise of quantum advantage for practical problems. To achieve that, it is important to unders…
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 chemistry with provable convergence via randomized sample-based Krylov quantum diagonalization
Samuele Piccinelli, Alberto Baiardi, Stefano Barison +12
Quantum algorithms based on classical processing of individual samples have recently emerged as a promising route to perform large-scale quantum-chemical calculations on pre-fault-…
Symmetry-guided quantum state preparation: Branched-Subspaces Adiabatic Preparation (B-SAP)
Davide Cugini, Giacomo Guarnieri, Mario Motta +1
Quantum state preparation lies at the heart of quantum computation and quantum simulations, enabling the investigation of complex manybody systems across physics, chemistry, and da…
Non-equilibrium thermodynamics of precision through a quantum-centric computation
Mario Motta, Antonio Mezzacapo, Giacomo Guarnieri
Thermodynamic uncertainty relations (TURs) are a set of inequalities expressing a fundamental trade-off between precision and dissipation in non-equilibrium classical and quantum t…
Enhancing the accuracy and efficiency of sample-based quantum diagonalization with phaseless auxiliary-field quantum Monte Carlo
Don Danilov, Javier Robledo-Moreno, Kevin J. Sung +2
Quantum Selected Configuration Interaction (QSCI) and an extended protocol known as Sample-based Quantum Diagonalization (SQD) have emerged as promising algorithms to solve the ele…
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…
Accurate quantum-centric simulations of supramolecular interactions
Danil Kaliakin, Akhil Shajan, Javier Robledo Moreno +9
We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and metha…
Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization
Stefano Barison, Javier Robledo Moreno, Mario Motta
The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with c…
Quantum algorithms for the variational optimization of correlated electronic states with stochastic reconfiguration and the linear method
Mario Motta, Kevin J. Sung, James Shee
Solving the electronic Schrodinger equation for strongly correlated ground states is a long-standing challenge. We present quantum algorithms for the variational optimization of wa…
Diagonalization of large many-body Hamiltonians on a quantum processor
Nobuyuki Yoshioka, Mirko Amico, William Kirby +16
The estimation of low energies of many-body systems is a cornerstone of computational quantum sciences. Variational quantum algorithms can be used to prepare ground states on pre-f…
Chemistry Beyond the Scale of Exact Diagonalization on a Quantum-Centric Supercomputer
Javier Robledo-Moreno, Mario Motta, Holger Haas +14
A universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-…
Distinguishing homolytic versus heterolytic bond dissociation of phenyl sulfonium cations with localized active space methods
Qiaohong Wang, Valay Agarawal, Matthew R. Hermes +4
Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction, as well as when electronic exci…
Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
Yuri Alexeev, Maximilian Amsler, Paul Baity +124
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of e…
Subspace methods for electronic structure simulations on quantum computers
Mario Motta, William Kirby, Ieva Liepuoniute +7
Quantum subspace methods (QSMs) are a class of quantum computing algorithms where the time-independent Schrodinger equation for a quantum system is projected onto a subspace of the…
Quantum algorithm for imaginary-time Green's functions
Diksha Dhawan, Dominika Zgid, Mario Motta
Green's function methods lead to ab initio, systematically improvable simulations of molecules and materials while providing access to multiple experimentally observable properties…
Quantum computation of and excited states of aromatic heterocycles
Maria A. Castellanos, Mario Motta, Julia E. Rice
The computation of excited electronic states is an important application for quantum computers. In this work, we simulate the excited state spectra of four aromatic heterocycles on…