Correlation effects in total energy of transition metals and related properties

TL;DR

This paper introduces an accurate implementation of the LDA+DMFT method for total energy calculations, resolving discrepancies between density functional theory predictions and experimental data for transition metals like Mn.

Contribution

The paper presents a detailed implementation of LDA+DMFT with full potential methods and tests it on Ni and Mn, demonstrating improved accuracy in structural property predictions.

Findings

LDA+DMFT accurately predicts lattice constants and bulk modulus.

The method resolves long-standing discrepancies with experimental data.

It demonstrates sensitivity to computational schemes and self-consistency.

Abstract

We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear Muffin-Tin Orbital (FP-LMTO) and Korringa-Kohn-Rostoker (FP-KKR) methods with a perturbative solver for the effective impurity suitable for moderately correlated systems. We have tested the method in detail for the case of Ni and investigated the sensitivity of the results to the computational scheme and to the complete self-consistency. It is demonstrated that the LDA+DMFT method can resolve a long-standing controversy between the LDA/GGA density functional approach and experiment for equilibrium lattice constant and bulk modulus of Mn.