DFT

Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective

Accelerating the identification of stable configurations in mixed-anion perovskite materials

Accelerating first-principles molecular-dynamics thermal conductivity calculations for complex systems

First-Principles Thermal Transport

Developing and applying computational methods to calculate thermal conductivity from first principles. This includes Green-Kubo molecular dynamics, Boltzmann Transport Equation …

Theoretical study of magnetic phase transition in La23M13MnO3 (M= Ca, Sr) membranes through strain and doping

Symmetry-Based Materials Design

Using group theory and first-principles calculations to systematically determine ground states of alloys and accelerate the identification of stable configurations in complex …