will require significant new progress even at the level of basic theory, let alone computational
algorithms and their numerical implementation. For instance, successful modeling will require
effective schemes for non-adiabatic quantum molecular dynamics and schemes for quantum
transport in the presence of dissipative processes and/or in disordered media.
Strong interaction between experiment and theory will be
essential to develop the new theoretical tools: experiment
will guide theory to identify basic physical processes and
to validate the theoretical tools. Theory, in turn, will guide
the interpretation of experiment and provide detailed
models for energy conversion processes. When, for a
given system, understanding proceeds to the point where
specifications of the goals for material properties and
system performance can be made with some confidence,
the computational procedure can be reversed, that is,
formulated as an inverse problem. In this approach, theory
can be used to design by computer a material composition
and structure (see Figure 54), a system architecture, or a
process dynamic that meets a set of desired specifications.
The above-described program requires large-scale
computations, which will need access to adequate
computational facilities, including super and ultra
computer facilities.
Impact
The ability to carry out such multiscale computation, the models generated thereby and the
effective interaction with experiment thus made possible would profoundly enhance our insight
into the functioning of all the systems covered in the workshop as well as those to emerge in the
future. It would enable the design of improved devices, both by the elucidation of existing and
currently proposed systems and by direct suggestion of alternatives. It would enhance the
effectiveness and the efficiency of the coordinated experimental programs. Progress toward the
goals of the workshop — the creation of the basic energy science needed for the effective
utilization of solar energy as heat, electricity, or fuel — would be substantially accelerated across
all areas.
Figure 54 Self-assembled structure
generated by computer simulation