Reviews in Computational Chemistry, Volume 32

2DENSITY FUNCTIONAL TIGHT BINDING CALCULATIONS FOR PROBING ELECTRONIC‐EXCITED STATES OF LARGE SYSTEMS

SHARMA S.R.K.C. YAMIJALA^1,2,3,4,5, MA. BELéN OVIEDO⁴ and BRYAN M. WONG^1,2,3

¹Department of Chemical & Environmental Engineering, Materials Science & Engineering Program, University of California‐Riverside, Riverside, CA, USA

²Department of Chemistry, University of California‐Riverside, Riverside, CA, USA

³Department of Physics & Astronomy, University of California‐Riverside, Riverside, CA, USA

⁴Departamento de Química Teórica y Computacional, Facultad de Ciencias Químicas, Instituto de Investigaciones en Fisicoquímica de Córdoba (INFIQC), UNC‐CONICET, Universidad Nacional de Córdoba, Córdoba, Argentina

⁵Department of Chemistry, Indian Institute of Technology Madras, Chennai 600036, India

⁶Center for Atomistic Modelling and Materials Design, Indian Institute of Technology Madras, Chennai 600036, India

INTRODUCTION

Over the past decade, researchers in computational chemistry have witnessed a resurgence in the development and application of semi‐empirical methods for treating large chemical/material systems. In particular, the density functional tight binding (DFTB) formalism^1–4 has garnered immense popularity for probing the electronic properties of biomolecules,⁵ molecules/clusters with numerous conformations,^6,7 and immense nanostructures.⁸ While classical molecular dynamics can handle hundreds of thousands of atoms, it cannot provide a first‐principles‐based description of ...