From the 1 of 9 linked papers with an AI index.
9 papers
Quantum Computing Enabled ab initio Molecular Dynamics Simulations
Susanta Das, Subhamoy Bhowmik, Zhen Li +4
The paper presents a quantum‑classical workflow that combines a chemistry‑inspired LUCJ ansatz with Sample‑based Quantum Diagonalization to perform ab initio molecular dynamics, an…
Quantum-Centric Geometry Optimization with Wave-Function-Based Embedding
Danil Kaliakin, Akhil Shajan, Fangchun Liang +2
The EWF-(FCI,SQD) method, a wave-function-based embedding approach combining full configuration interaction (FCI) and sample-based quantum diagonalization (SQD), is a promising new…
Quantum Computations on Fusion Blanket Molten Salts
Susanta Das, Thiago J. Pinheiro Dos Santos, Subhamoy Bhowmik +14
Molten salts such as FLiBe (2LiF--BeF) are leading blanket materials for breeding and recovering tritium in fusion reactors. Predicting tritium speciation requires accurate ele…
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…
Protein-Ligand Free Energy Perturbation on Quantum Hardware
Zhen Li, Milana Bazayeva, Thaddeus Pellegrini +6
The use of free energy perturbation (FEP) methods to study protein-ligand complexes is one of the most important tools in structure-based drug design. Because FEP methods typically…
Molecular Quantum Computations on a Protein
Akhil Shajan, Danil Kaliakin, Fangchun Liang +7
This work presents the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow…