Large-scale Atomistic Simulation of Quantum Effects in SrTiO$_3$ from First Principles

TL;DR

This paper introduces a first-principles large-scale molecular dynamics method combining Deep-Potential and Quantum Thermal Bath to simulate quantum effects in materials like SrTiO$_3$, capturing phenomena such as quantum paraelectricity.

Contribution

The authors develop a novel, efficient, and fully first-principles simulation approach for quantum effects in condensed matter, applicable to large systems.

Findings

Successfully simulated quantum fluctuations in SrTiO$_3$

Reproduced suppressed phase transition temperature

Observed quantum critical behavior in dielectric constant

Abstract

Quantum effects of lattice vibration play a major role in many physical properties of condensed matter systems, including thermal properties such as specific heat, structural phase transition, as well as phenomena such as quantum crystal and quantum paraelectricity that are closely related to zero-point fluctuations. However, realizing atomistic simulations for realistic materials with a fully quantum-mechanical description remains a great challenge. Here, we propose a first-principle strategy for large scale Molecular Dynamics simulation, where high accuracy force field obtained by Deep-Potential (DP) is combined with Quantum Thermal Bath (QTB) method to account for quantum effects. We demonstrate the power of this DP+QTB method using the archetypal example SrTiO$_3$, which exhibits several phenomena induced by quantum fluctuations, such as the suppressed structure phase transition temperature, the quantum paraelectric ground state at low temperature and the quantum critical behavior $1/T^2$ law of dielectric constant. Our DP+QTB strategy is efficient in simulating large scale system, and is first principle. More importantly, quantum effects of other systems could also be investigated as long as corresponding DP model is trained. This strategy would greatly enrich our vision and means to study quantum behavior of condensed matter physics.