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Quantum and Materials Chemistry

Princeton University_042022A
[Princeton University]


- Materials Chemistry

Materials chemistry involves the use of chemistry to design and synthesize materials with interesting or potentially useful physical properties such as magnetic, optical, structural or catalytic properties. It also involves an understanding of the characterization, processing and molecular level of these substances.


- Quantum

Quantum is essentially a reference to quantum mechanics, which focuses on atomic and subatomic particles, their energies, their motions, and their interactions. 

Larger accumulations of atoms and molecules behave more in a statistical or aggregated manner, where quantum mechanical properties (quantum effects) are averaged out. Quantum Information Science and its subfields focus on the level of quantum mechanics, where special features of quantum mechanics (quantum effects) are visible and can be exploited and manipulated.


- Quantum Materials

A quantum material is one whose electronic or magnetic properties are best described as having nontrivial quantum-mechanical origins -- in other words, those materials whose electronic or magnetic properties cannot be adequately described by classical particles or calculations that do not take into account the full characteristics of the system. properties. Determining whether the properties of materials have quantum origins is a highly active field.

Quantum materials are vaguely defined as materials that don’t behave according to laws of classical physics. Examples include superconductors, complex magnets or topological materials. These materials can lead to many novel technologies, including faster computers, fault tolerant quantum computers, improved optical sensors or levitating trains. 


- Quantum Chemistry in Materials Science

Applying electronic structure theory in materials science is a challenging task, as accurate descriptions of molecular structures or system-relevant details are often unknown or poorly characterized. Therefore, the task of theory is usually to evaluate whether a hypothesis is plausible or what factors might affect a given property or phenomenon. While this rarely requires quantitative results obtained by advanced ab initio methods, it often requires consideration of structural diversity or the inclusion of effects such as solvent and environmental influences. 

While theory can be used as a powerful tool to rationalize connections between atomic and electronic structure and properties or mechanisms, the design of relevant models requires close collaboration with experimentalists. Only by jointly solving related problems can the full potential of meaningful "computational experiments" be realized.


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