3 papers
cond-mat.mtrl-sci2026
Accurate computation of the electron-phonon interaction contribution to the total energy
Shilpa Paul, Mogadalai Pandurangan Gururajan, Amrita Bhattacharya +1
The standard Hamiltonian of a coupled electron-phonon system is based on second-order perturbation theory. The EPI contribution in the standard Hamiltonian consists of two terms, t…
cond-mat.mtrl-sci2024
MICROSIM: A high performance phase-field solver based on CPU and GPU implementations
Tanmay Dutta, Dasari Mohan, Saurav Shenoy +14
The phase-field method has become a useful tool for the simulation of classical metallurgical phase transformations as well as other phenomena related to materials science. The the…
cond-mat.mtrl-sci2024
Extracting Rates and Activation Free Energies of Martensitic Transitions Using Nanomechanical Force Statistics: Theory, Models, and Analysis
Arijit Maitra, M. P. Gururajan
Nanomechanical responses (force-time profiles) of crystal lattices under deformation exhibit random critical jumps, reflecting the underlying structural transition processes. Despi…