  Due to critical environmental issues there is a pressing need to switch from
current refrigeration methods based on compression of greenhouse gases to novel
solid-state cooling technologies. Solid-state cooling capitalizes on the
thermal response of materials to external fields named "caloric effect". The
barocaloric (BC) effect driven by hydrostatic pressure is particularly
promising from a technological point of view since typically presents larger
cooling potential than other caloric variants (e.g., magnetocaloric and
electrocaloric effects driven by magnetic and electric fields, respectively).
Atomistic simulation of BC effects represents an efficient and physically
insightful strategy for advancing solid-state cooling by complementing, and in
some cases even guiding, experiments. Atomistic simulation of BC effects
involves approaches ranging from computationally inexpensive force fields to
computationally very demanding, but quantitatively accurate, first-principles
methods. Here, we survey several methods and strategies involved in atomistic
simulation of BC effects like the quasi-harmonic approximation and
direct/quasi-direct estimation approaches. The Review finalizes with a
collection of case studies in which some of these methods were employed to
simulate and predict original BC effects.
