Full-Potential LMTO: Total Energy and Force Calculations

TL;DR

This paper introduces a full-potential LMTO method that accurately calculates total energies and forces without geometrical approximations, enhancing precision at the cost of efficiency.

Contribution

It presents a full-potential implementation of the LMTO method that avoids geometrical approximations, enabling highly accurate total energy and force calculations.

Findings

Achieves arbitrary accuracy in total energy calculations.

Provides precise force computations for electronic structure.

Demonstrates the method's capability without geometrical approximations.

Abstract

The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method are represented with no inherent geometrical approximation. This method allows the calculation of total energies and forces with arbitrary accuracy while sacrificing much of the efficiency and physical content of approximate methods such as the LMTO-ASA method.