Computational chemistry for investigating materials’ properties

Perspective article in Science, Vol. 354, Issue. 6309, pp. 180-181, “Making the most of materials computations”


Summary of article: Density functional theory (DFT) is the most popular ab initio (or from first principles) computational chemistry method for investigating interactions between small number of atoms and molecules. Advances in computational resources and algorithms together with methodological improvement for simulating many-body interactions common in large systems, DFT has achieved significant milestones in providing close to reality estimates of a small subset of materials properties with periodic boundary conditions. Moving forward, advances are possible in using DFT simulations to predict materials’ properties prior to their synthesis in the lab; thus, serving as a check for experiment data as well as a screen for possible combinations of atomic composition in an infinite multi-dimensional space of possible materials combinations. As an aside, the Materials Genome initiative ( makes extensive use of computational chemistry tools ranging from molecular dynamics to first principles calculations (e.g., density functional theory) to predict materials’ properties.


Link to original article:


Category: Interesting scientific articles, computational chemistry, materials, materials engineering, physics, chemistry,

Tags: density functional theory, computational chemistry, materials genome initiative, ab initio methods, first principles calculations, computational complexity, many-body problem,


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