Simulation and understanding of quantum crystals

TL;DR

This review discusses the physical understanding and simulation techniques of quantum crystals, emphasizing the importance of quantum nuclear effects in various solid-state materials and their implications across multiple scientific fields.

Contribution

It provides a comprehensive overview of quantum crystal properties, simulation methods, and highlights the significance of quantum nuclear effects in material behavior.

Findings

Quantum nuclear effects are crucial for understanding certain solid-state behaviors.

Quantum Monte Carlo and path-integral methods are key simulation techniques.

Ignoring QNE can lead to significant biases in material property interpretations.

Abstract

Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and metallic (Li) crystals can be only explained in terms of quantum nuclear effects (QNE). A detailed comprehension of the nature of quantum solids is critical for achieving progress in a number of fundamental and applied scientific fields like, for instance, planetary sciences, hydrogen storage, nuclear energy, quantum computing, and nanoelectronics. This review describes the current physical understanding of quantum crystals and the wide variety of simulation techniques that are used to investigate them. Relevant aspects in these materials such as phase transformations, energy and structural properties, elasticity, and the effects of crystalline defects and dimensionality, are discussed thoroughly. An introduction to quantum Monte Carlo techniques, which in the present context are the simulation methods of choice, and other quantum simulation approaches (e. g., path-integral molecular dynamics and quantum thermal baths) is provided. The overarching objective of this article is twofold. First, to clarify in which crystals and physical situations the disregard of QNE may incur in important bias and erroneous interpretations. And second, to promote the study and appreciation of QNE, a topic that traditionally has been treated in the context of condensed matter physics, within the broad and interdisciplinary areas of materials science.