ASSIGNMENT

TOPIC:
CONQUEST (A DFT ELECTRONIC STRUCTURE OPEN SOURCE CODE)

BY

M.LUQMAN YOUSAF

REG# PHYS201701015

SUBMITTED TO
DR. M.ASLAM KHAN

DEPARTMENT OF PHYSICS
KFUEIT, RAHIM YAR KHAN.
 CONTENTS

1. INTRODUCTION...................................................................................................................................2
2. MAIN FEATURES.................................................................................................................................2
2.1 Large-scale simulations................................................................................................................2
2.2 Large-scale simulations................................................................................................................3
2.3 Linear scaling...............................................................................................................................3
2.4 Basis sets......................................................................................................................................3
3. MATHEDOLOGY..................................................................................................................................3
1. INTRODUCTION
CONQUEST is a linear scaling, or density functional theory (DFT) electronic structure
open-source code. The code is designed to perform DFT calculations on very large systems
containing many thousands of atoms. It can be run at different levels of precision ranging
from ab-initio tight binding up to full DFT with plane wave accuracy. It has been applied to
the study of three-dimensional reconstructions formed by Ge on Si(001), containing over
20,000 atoms.Tests on the UK's national supercomputer HECToR in 2009 demonstrated the
capability of the code to perform ground-state calculations on systems of over 1,000,000
atoms.

CONQUEST is a local orbital density functional theory (DFT) code, capable of

massively parallel operation with excellent scaling. It uses a local orbital basis to represent
the Kohn-Sham eigenstates or the density matrix. CONQUEST can be applied to atoms,
molecules, liquids and solids, but is particularly efficient for large systems. The code can
find the ground state using exact diagonalisation of the Hamiltonian or via a linear scaling
approach. The code has demonstrated scaling to over 2,000,000 atoms and 200,000 cores
when using linear scaling, and over 3,400 atoms and 850 cores with exact diagonalisation.
CONQUEST can perform structural relaxation (including unit cell optimisation)

2. MAIN FEATURES
2.1 Large-scale simulations
CONQUEST is designed to scale to large systems, either using exact diagonalisation
(with the multisite support function approach, we have demonstrated calculations on over
3,000 atoms) or with linear scaling (where calculations on over 2,000,000 atoms have been
demonstrated). Moreover, the same code and basis sets can be used to model systems from 1
atom to more than 1,000,000 atoms.

2.2 Large-scale simulations

CONQUEST is an inherently parallel code, with scaling to more than 800 cores
demonstrated for exact diagonalisation, and nearly 200,000 cores with linear scaling. This
scaling enables efficient use of HPC facilities. CONQUEST (in linear scaling mode, as well
as to a certain extent for exact diagonalisation) scales best with weak scaling: fixing the
number of atoms per core (or thread) and choosing a number of cores based on the number
of atoms. CONQUEST also offers some OpenMP parallelisation in linear scaling mode,
with relatively low numbers of MPI threads per node, and further parallelisation performed
with OpenMP.

2.3 Linear scaling

The ideas of linear scaling have been current for more than twenty years, but it has
proven challenging to make efficient, accurate codes to implement these ideas. CONQUEST
has demonstrated effective linear scaling (with excellent parallel scaling), though is still
somewhat restricted in the basis sets that can be used. For calculations beyond 5,000-10,000
atoms with DFT, linear scaling is the only option.

2.4 Basis sets

CONQUEST expresses the Kohn-Sham eigenstates or the density matrix (which are
equivalent) in terms of local orbitals called support functions. These support functions are
made from one of two basis sets: pseudo-atomic orbitals (PAOs) or blip functions (B-
splines); the main basis functions in use in CONQUEST are the PAOs. A PAO generation
code is included with the CONQUEST distribution, with well-defined and reliable default
basis sets for most elements.

3. MATHEDOLOGY
Instead of solving for the Kohn-Sham eigenstates as normal DFT codes do,
CONQUEST solves for the one particle density matrix, To make the problem
computationally tractable, the density matrix is written in separable form

The ground state is found as a series of nested loops:

 Minimise the energy with respect to the density matrix for fixed charge density and
support functions
 Find self-consistency between charge density and potential
 Minimise the energy with respect to the support functions