Advances in theoretical and computational chemistry are making it practical to consider first principles based predictions of important systems and processes in the Chemical, Biological, and Materials Sciences. Our approach to applying first principles to such systems is to build a hierarchy of models to make practical the consideration of larger length and time scales. Connecting this hierarchy back to quantum mechanics enables the application of first principles to the coarse levels essential for practical simulations of complex systems.
We will highlight some recent advances in methodology with illustrations from recent applications to problems involving Energy, Water, Catalysis, and materials science and pharma selected from