Calculation of the potential for interaction of particles with complex atomic structures

Area of Science:

• Physics
• Materials Science
• Computational Chemistry

Background:

• Accurate calculation of particle interactions within periodic atomic structures is crucial for materials science.
• Existing methods may lack efficiency or applicability to complex, non-uniform structures.

Purpose of the Study:

• To present a novel computational method for determining potentials and physical quantities experienced by particles in periodic atomic structures.
• To introduce the ECHARM program, a software implementation of this calculation method.

Main Methods:

• Utilized classical physics equations and Fourier series expansion of periodic functions.
• Developed the ECHARM program to compute one- and two-dimensional averaged physical quantities.
• Validated the method for orthorhombic, tetragonal, and cubic crystal symmetries.

Main Results:

• The ECHARM program successfully calculates relevant physical quantities for various crystal structures.
• Demonstrated the program's capability by analyzing complex structures like zeolites.
• The method is applicable to aligned periodic complex atomic structures with different symmetries.

Conclusions:

• The presented method and ECHARM program offer an efficient way to study particle behavior in periodic materials.
• This work provides a valuable tool for researchers investigating atomic structure-property relationships.
• The ECHARM program's flexibility supports diverse crystallographic systems and orientations.