Eigensystem Representation of the Electronic Susceptibility Tensor for Intermolecular Interactions within Density...

Area of Science:

• Condensed matter physics
• Quantum chemistry
• Computational materials science

Background:

• Accurate calculation of electronic susceptibility is crucial for understanding material properties.
• Existing methods can be computationally intensive, limiting applications to complex systems.
• Density functional theory (DFT) provides a framework for electronic structure calculations.

Purpose of the Study:

• To present an efficient implementation of the electronic susceptibility tensor within DFT.
• To enable accurate computation of linear response of electronic density to external potentials.
• To demonstrate the method's applicability to complex disordered systems.

Main Methods:

• Representing the susceptibility tensor via its eigensystem.
• Employing iterative Lanczos diagonalization for eigensystem computation within DFT perturbation theory.
• Utilizing a finite basis of eigenstates for accurate response calculations.

Main Results:

• The developed method achieves high accuracy in computing the linear response of electronic density.
• Response computations are performed at significantly reduced computational cost after eigensystem calculation.
• Successful application to a water molecule in a dipole field as a benchmark.

Conclusions:

• The implemented method offers an efficient and accurate approach for electronic susceptibility calculations.
• This technique holds significant potential for first-principles studies of supramolecular interactions in condensed phases.
• The approach facilitates the analysis of complex disordered systems.