1. School of Materials Science and Engineering; Nanyang Technological University; 50 Nanyang Avenue Singapore 639798 Singapore
2. Energy Research Institute @ NTU (ERI@N); Nanyang Technological University; 50 Nanyang Drive Singapore 637553 Singapore
3. School of Electrical and Electronic Engineering; Nanyang Technological University; 50 Nanyang Avenue Singapore 639798 Singapore
4. Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO); CNR-ISTM; Via Elce di Sotto 8 I-06123 Perugia Italy
5. D3-Computation; Istituto Italiano di Tecnologia; Via Morego 30 I-16163 Genova Italy