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ConstrainedDFT

This page gives hints on how to perform calculation with constrained DFT (atomic charge, atomic magnetic moments) with the ABINIT package.

Introduction

Constrained Density Functional Theory imposes constraints on the charge density and magnetic moments. Usually integrals of the charge density and magnetization (real-space functions) inside spheres are constrained to user-defined values. This is described in e.g. [Kaduk2012] or [Ma2015].

The algorithm implemented in ABINIT (to be published in 2020) is a clear improvement of the algorithm reported in both papers. The algorithm in [Kaduk2012], initially reported in [Wu2005], implements a double-loop cycle, which is avoided in the present implementation. It is also an improvement on the algorithm presented in [Ma2015], based on a penalty function (it is NOT a Lagrage multiplier approach, unlike claimed by these authors) also implemented in ABINIT, see topic_MagMom, in that it imposes to arbitrary numerical precision the constraint, instead of an approximate one with a tunable accuracy under the control of magcon_lambda. The present algorithm is also not subject to instabilities that have been observed when magcon_lambda becomes larger and larger in the [Wu2005] algorithm.

Related Input Variables

basic:

• constraint_kind CONSTRAINT KIND in constrained DFT
• ratsph Radii of the ATomic SPHere(s)

useful:

• chrgat CHARGE of the AToms
• ratsm Radii of the ATomic spheres SMearing
• spinat SPIN for AToms

Selected Input Files

v9:

• tests/v9/Input/t01.in
• tests/v9/Input/t02.in
• tests/v9/Input/t03.in