Related papers: Anharmonic phonons via quantum thermal bath simula…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
Recent investigations have demonstrated that multi-phonon scattering processes substantially influence the thermal conductivity of materials, posing significant computational challenges for classical simulations as the complexity of phonon…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…
Despite the widespread use of silicon in modern technology, its peculiar thermal expansion is not well-understood. Adapting harmonic phonons to the specific volume at temperature, the quasiharmonic approximation, has become accepted for…
We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQE) in molecular simulations: the adaptive Quantum Thermal Bath (adQTB). In this method, zero point energy is introduced…
To take into account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by R. P. Feynman. However, the huge computation time required for…
The temperature-dependent effective potential (TDEP) method for anharmonic phonon dispersion is generalized to the full potential case by combining with path integral formalism. This extension naturally resolves the intrinsic difficulty in…
The recent capability to use THz pulses to control the nuclear quantum degrees of freedom in crystals has opened promising avenues for the advanced manipulation of material properties. While numerical approaches exist for studying the time…
The exposure to intense electromagnetic radiation can induce distortions and symmetry breaking in the crystal structure of solids, providing a route for the all-optical control of their properties. In this manuscript, we formulate a unified…
The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…
We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting the correlation function of the noise, one can vary the…
The quantum thermal bath (QTB) has been presented as analternative to path-integral-based methods to introduce nuclear quantumeffects in molecular dynamics simulations. The method has proved to beefficient, yielding accurate results for…
The machine learning potential (MLP) based molecular dynamics (MD) method was applied for constructing the pressure-temperature phase diagram in the barium titanate (BaTiO3) crystals. The nuclear quantum effects (NQEs) on the phase…
Quantised sound waves -- phonons -- govern the elastic response of crystalline materials, and also play an integral part in determining their thermodynamic properties and electrical response (e.g., by binding electrons into superconducting…
Anharmonic lattice vibrations govern the thermal dynamics in materials and present how the atoms interact and how they conduct heat. An indepth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
Problems of heat transport are ubiquitous to various technologies such as power generation, cooling, electronics, and thermoelectrics. In this paper we advocate for the application of the quantum self-consistent reservoir method, which is…
Recently, Dammak and coworkers (H. Dammak, Y. Chalopin, M. Laroche, M. Hayoun, and J.J. Greffet. Quantumthermal bath for molecular dynamics simulation. Phys. Rev. Lett., 103:190601, 2009.) proposed that the quantum statistics of vibrations…