Advances in theory are making it practical to consider fully first principles (de novo) predictions of many important systems and processes in the materials sciences. In order for such de novo atomistic simulations to fully impact industrial applications, it is necessary to develop strategies for linking the time and length scales from electrons to manufacturing. Particularly important for nanoscience is the use of de novo methods since experimental input data is usually not available.

We will describe some of the advances in the methods of quantum mechanics, force fields, and molecular dynamics that are beginning to provide fully first principles (de novo) predictions of the properties and processes for such systems. We will illustrate some of the recent progress in Multi Scale Materials Design with applications to various problems in materials ranging from metals and oxides to semiconductors and polymers to nucleic acids and proteins.

Topics to be covered will be selected from:

• Reactive Force Fields: doing chemistry with classical mechanics
• First principles Plasticity in metal alloys: nanometers to meters
• Structures and properties of complex polysaccharide solutions
• Crack Propagation and Spallation failure in metals (crystalline and amorphous)
• Predicting structures, properties, and phase transitions
of metals, metal oxides, and mixed metal oxides
• Amorphous metals by design