104 citations · 106 across the 6 of their papers we have counts for
8 papers
Nuclear quantum effects in the thermal conductivity of solid hydrogen
Hengtai Zheng, Zezhu Zeng, David E. Manolopoulos
We use a combination of path integral and lattice dynamics methods to calculate the thermal conductivity of solid parahydrogen. Path integral molecular dynamics is first used to ca…
Economised path integrals
Zezhu Zeng, David E. Manolopoulos
The Hessian of the ring polymer spring potential in the standard Trotter path integral is a symmetric circulant matrix with a centroid eigenvalue of zero. All such matr…
Lattice thermal transport from phonon spectra beyond perturbation theory
Zezhu Zeng, Michele Simoncelli, David E. Manolopoulos
We develop a molecular dynamics framework to compute the mode-resolved phonon spectral density from classical correlations of an annihilation-like phonon variable. For harmonic osc…
Thermal transport of amorphous hafnia across the glass transition
Zezhu Zeng, Xia Liang, Zheyong Fan +3
Heat transport in glasses across a wide range of temperature is vital for applications in gate dielectrics and heat insulator. However, it remains poorly understood due to the chal…
Lattice distortion leads to glassy thermal transport in crystalline CsBiICl
Zezhu Zeng, Zheyong Fan, Michele Simoncelli +5
The glassy thermal conductivities observed in crystalline inorganic perovskites such as CsBiICl is perplexing and lacking theoretical explanations. Here, we first e…
Molecular dynamics simulations of heat transport using machine-learned potentials: A mini review and tutorial on GPUMD with neuroevolution potentials
Haikuan Dong, Yongbo Shi, Penghua Ying +9
Molecular dynamics (MD) simulations play an important role in understanding and engineering heat transport properties of complex materials. An essential requirement for reliably pr…