Theory and Modeling in Nanoscience: Report of the Workshop Conducted by the Basic Energy Sciences and Advanced Scientific Computing Advisory Committees to the Office of Science, Department of Energy. Held on May 10-11, 2002.

摘要

On May 10 and 11, 2002, a workshop entitled 'Theory and Modeling in Nanoscience' was held in San Francisco to identify challenges and opportunities for theory, modeling, and simulation in nanoscience and nanotechnology and to investigate the growing and promising role of applied mathematics and computer science in meeting those challenges. A broad selection of university and national laboratory scientists contributed to the workshop, which included scientific presentations, a panel discussion, breakout sessions, and short white papers. During the past 15 years, the fundamental techniques of theory, modeling, and simulation have undergone a revolution that parallels the extraordinary experimental advances on which the new field of nanoscience is based. This period has seen the development of density functional algorithms, quantum Monte Carlo techniques, ab initio molecular dynamics, advances in classical Monte Carlo methods and mesoscale methods for soft matter, and fast-multipole and multigrid algorithms.