Novel Computer Architectures and Quantum Chemistry
Mark S. Gordon, Giuseppe M. J. Barca, Sarom S. Leang, David Poole, Alistair P. Rendell, Jorge L. Gálvez Vallejo, Bryce M. Westheimer
Abstract
Electronic structure theory (especially quantum chemistry) has thrived and has become increasingly relevant to a broad spectrum of scientific endeavors as the sophistication of both computer architectures and software engineering has advanced. This article provides a brief history of advances in both hardware and software, from the early days of IBM mainframes to the current emphasis on accelerators and modern programming practices.
Topics & Concepts
IBMComputer scienceSophisticationSoftwareSoftware engineeringBroad spectrumQuantum computerSystems engineeringQuantumChemistryNanotechnologyProgramming languageEngineeringPhysicsSociologyMaterials scienceSocial scienceCombinatorial chemistryQuantum mechanicsQuantum Computing Algorithms and ArchitectureCloud Computing and Resource ManagementAdvanced Chemical Physics Studies