Density-functional theory of atoms and molecules / / Robert G. Parr and Weitao Yang

• Record Nr.: UNINA9910451004703321
• Autore: Parr Robert G. <1921->
• Pubbl/distr/stampa: Oxford University Press ; ; Clarendon Press : , : New York, New York : , : Oxford, [England], , 1989; ©1989
• ISBN: 0-19-756070-9; 0-19-987872-2; 9786610527700; 0-19-535773-6; 1-4294-0606-2
• Descrizione fisica: 1 online resource (ix,333p. ) : ill
• Collana: International Series of Monographs on Chemistry ; ; 16
• Disciplina: 530.4/1
• Soggetti: Electronic structure; Density functionals; Quantum theory; Quantum chemistry; Electronic books.
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Previously issued in print: 1989.
• Nota di bibliografia: Includes bibliographical references and indexes.
• Nota di contenuto: 1. Elementary wave mechanics; 2. Density matrices; 3. Density-functional theory; 4. The chemical potential; 5. Chemical potental derivatives; 6. Thomas-Fermi and related models; 7. The Kohn-Sham method: Basic principles; 8. The Kohn-Sham method: Elaboration; 9. Extensions; 10. Aspects of atoms and molecules; 11. Miscellany; Appendices: A. Functionals. B. Convex functions and functionals. C. Second quantization for fermions. D. The Wigner Distribution Function and the h semiclassical expansion. E. The uniform electron gas. F. Tables of values of electronegativities and hardnesses. G. The review literature of density-functional theory
• Sommario/riassunto: This text is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed ; discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The volume is intended for physicists, chemists, and advanced students in chemistry.

High Performance Computing [[electronic resource] ] : 37th International Conference, ISC High Performance 2022, Hamburg, Germany, May 29 – June 2, 2022, Proceedings / / edited by Ana-Lucia Varbanescu, Abhinav Bhatele, Piotr Luszczek, Baboulin Marc

• Record Nr.: UNISA996475770003316
• Pubbl/distr/stampa: Cham : , : Springer International Publishing : , : Imprint : Springer, , 2022
• ISBN: 3-031-07312-6
• Edizione: [1st ed. 2022.]
• Descrizione fisica: 1 online resource (382 pages)
• Collana: Lecture Notes in Computer Science, , 1611-3349 ; ; 13289
• Disciplina: 004.11
• Soggetti: Computer engineering; Computer networks; Software engineering; Computer systems; Logic design; Computer Engineering and Networks; Software Engineering; Computer Communication Networks; Computer System Implementation; Logic Design
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Includes index.
• Nota di contenuto: Architecture, Networks, and Storage. Accelerating MPI All-to-All Communication with Online Compression on Modern GPU Clusters -- NVIDIA’s Quantum InfiniBand Network Congestion Control Technology and Its Impact on Application Performance -- LLM: Realizing Low-Latency Memory by Exploiting Embedded Silicon Photonics for Irregular Workloads -- SU3_Bench on a Programmable Integrated Unified Memory Architecture (PIUMA) and How that Differs from Standard NUMA CPUs -- Machine Learning, AI, and Emerging Technologies -- “Hey CAI” - Conversational AI Enabled User Interface for HPC Tools -- Hy-Fi: Hybrid Five-Dimensional Parallel DNN Training on High-Performance GPU Clusters -- HPC Algorithms and Applications -- Efficient Application of Hanging-Node Constraints for Matrix-Free High-Order FEM Computations on CPU and GPU -- Dynamic Task Fusion for a Block-Structured Finite Volume Solver over a Dynamically Adaptive Mesh with Local Time Stepping -- Accelerating Simulated Quantum Annealing with GPU and Tensor Cores -- m-Cubes: An Efficient and Portable Implementation of Multi-dimensional Integration for GPUs -- Performance Modeling, Evaluation, and Analysis -- Comparative Evaluation of Call Graph Generation by Profiling Tools -- MAPredict: Static Analysis Driven Memory Access Prediction Framework for Modern CPUs -- Rapid Execution Time Estimation for Heterogeneous Memory Systems Through Differential Tracing -- Understanding Distributed Deep Learning Performance by Correlating HPC and Machine Learning Measurements -- A Motivating Case Study on Code Variant Selection by Reinforcement Learning -- Programming Environments and System Software -- Remote OpenMP Offloading -- Hybrid Parallel ILU Preconditioner in Linear Solver Library GaspiLS -- A Subset of the CERN Virtual Machine File System: Fast Delivering of Complex Software Stacks for Supercomputing Resources. .
• Sommario/riassunto: This book constitutes the refereed proceedings of the 37th International Conference on High Performance Computing, ISC High Performance 2022, held in Hamburg, Germany, during May 29 – June 2, 2022. The 18 full papers presented were carefully reviewed and selected from 53 submissions. The papers are categorized into the following topical sub-headings: Architecture, Networks, and Storage; Machine Learning, AI, Emerging Technologies; HPC Algorithms and Applications; Performance Modeling, Evaluation and Analysis; and Programming Environments and Systems Software.