Reciprocal space temperature-dependent phonons method from

Area of Science:

• Computational Materials Science
• Condensed Matter Physics
• Statistical Mechanics

Background:

• Accurate simulation of temperature effects on material properties is crucial for predicting material behavior.
• Existing methods may struggle with scalability for large systems or long simulation times.
• Understanding anharmonic phonon renormalization is key to explaining material properties at finite temperatures.

Purpose of the Study:

• To present a robust and scalable reciprocal-space implementation of the temperature-dependent effective potential (TDEP) method.
• To demonstrate the interoperability of the TDEP method with standard molecular dynamics and Langevin dynamics.
• To validate the efficiency and accuracy of the TDEP method for studying anharmonic phonon renormalization.

Main Methods:

• Developed a reciprocal-space implementation of the TDEP method.
• Integrated the method with molecular dynamics and Langevin dynamics simulations.
• Employed thermostats for temperature control and optimized dynamics parameters for sampling efficiency.

Main Results:

• The TDEP implementation demonstrates excellent scalability for large cells and long sampling times.
• Simulations accurately reproduced temperature-dependent phonon frequencies and phase transitions.
• The method successfully captured the stabilization of high-temperature phases in anharmonic materials.

Conclusions:

• The presented TDEP method offers an efficient and accurate approach for studying temperature effects in materials.
• The method's scalability and interoperability make it a valuable tool for computational materials science.
• This work provides insights into anharmonic phonon renormalization and its impact on material properties across different temperatures.