Yuri Alexeev

TL;DR: The NWChem computational chemistry suite is reviewed, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.

TL;DR: The NWChem computational chemistry suite as discussed by the authors provides tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties by using first-principledriven methodologies to model complex chemical and materials processes.

TL;DR: In this paper, the authors identify scientific and community needs, opportunities, a sampling of a few use case studies, and significant challenges for the development of quantum computers for science over the next 2-10 years.

TL;DR: The use of FMO in the protein-ligand binding, structure-activity relationship (SAR) studies, fragment- and structure-based drug design (FBDD/SBDD), and quantum mechanics interfaced with molecular mechanics (QM/MM) is discussed in detail.

TL;DR: This study develops a hybrid solution by combining the lossless compression and the tailored lossy compression method with adaptive error bounds at each timestep of the simulation, which reduces the memory requirement of simulating the 61-qubit Grover's search algorithm and suggests that the techniques can increase the simulation size by 2~16 qubits for general quantum circuits.