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Chenxing Luo
PhD student in the Applied Physics & Applied Mathematics Department


I am currently a PhD student (2019–) at the Applied Physics & Applied Mathematics Department in Columbia University. I work as a graduate research assistant with Professor Renata Wentzcovitch.

I got my bachelor degree from Nanjing University (2013–2017), and master degree from Columbia University (2017–2018).

Research Focus

My research interests lie broadly around the intersection of physics and computer science. My current research focuses on investigating physical properties of Earth-forming materials under finite pressure and temperature with ab initio calculation and deep-learning potential molecular dynamics.

Hydrogen-bond disordering in δ-AlOOH

δ-AlOOH is a high-pressure mineral with a wide stability field. This study investigate the effect of pressure on the hydrogen-bond disorder in δ-AlOOH. Our study suggests the disorder and tunneling of those hydrogen bonds are connected with observed anormalies in earlier experimental and computational studies.

Molecular-dynamics simulations of hydrous phases based on deep-learning potential

Deep-learning potentials enable us to perform large-scale molecular dynamics on GPU-accelerated machines with ab initio acuracy. Using these advanced technique, we study various properties that are unique to these hydrous phases (ongoing).


This study introduces the cij Python package. This package implements the SAM-Cij formalism that computes the elastic properties of solids under mantle pressure and temperature.

Third-order elastic constants

This study investigates the change in second-order elastic constants under induced stress / strain. Our results show the changes in second-order elastic constants are connected with third-order elastic constants and pressure derivative of second-order elastic constants.

Physical properties of sheet-hydrous minerals

Sheet hydrous minerals are abundant in subduction zones, they exhibit significant anisotropies.

Other work

VLab’s Rock property calculator Frontend for Abers & Hacker (2016)’s MATLAB code, as part of VLab’s website.

Phase diagram calculator The phdg Python code computes phase diagram vs. pressure and temperature based on qha’s Gibbs free enengy results.

The qha code The qha Python package employs the quasi-harmonic approximation (QHA) to compute the thermodynamic properties of crystalline materials at finite pressure and temperature.