Stopping power measures the energy loss of a moving particle in a matter and is important in nuclear reactor design, radiation shielding, and medical applications. Although the stopping power has been measured and is available in databases such as TRIM for many materials, there are many cases where it must be calculated. Most calculations rely on the binary collision approximation and fail to account for crystal structure. Crystalline structure is fundamentally included in electronic structure calculations. We have developed an time-dependent density-functional theory (TDDFT) based capability for calculating stopping power using the Projector Augmented Wave (PAW) electronic-structure method. This implementation is numerically accurate, stable, and scalable. We have applied this tool to a number of materials under ambient and extreme conditions and will discuss the role of the the core electrons and non-adiabatic effects in providing accurate results.

Stopping powers from time-dependent density functional theory

249th National Meeting (2015)

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