演示模板First Principle——第一性原理.pptxVIP

Quantum Mechanics: Density Functional Theory and Practical Application to AlloysStewart ClarkCondensed Matter SectionDepartment of PhysicsUniversity of DurhamOutlineAim: To simulate real materials and experimental measurementsMethod: Density functional theory and high performance computingResults: Brief summary of capabilities and performing calculationsWhat would we like to achieve?Computers get cheaper and more powerful every year.Experiments tend to get more expensive each year.IF computer simulation offers acceptable accuracy then at some point it should become cheaper than experiment.This