Dr. Andreas Hermann

Research Theme:
Condensed Matter and Photonics
Research Group:
Hard Condensed Matter
Email address:
Telephone number:
+44 (0)131 650 5824
School of Physics and Astronomy, James Clerk Maxwell Building, Peter Guthrie Tait Road, Edinburgh, EH9 3FD, United Kingdom

Research interests

My research is in the field of computational materials science: using first-principles, parameter-free computing methods to predict and understand properties of materials - such as their stability, elastic, electronic, and optical attributes. Focal points of my research are the role of relativistic effects in solids; the properties of ice and water-rich solid compounds; and combining approaches from quantum chemistry and solid state theory for more accurate descriptions of extended systems.

As member of Edinburgh's Centre for Science under Extreme Conditions, a part of my research focuses on the occurrence of new, interesting phases of various materials under conditions of extreme compression and high temperatures. I am interested in the fundamental changes in physics and chemistry under pressure, as well as exploring potential new materials synthesis routes involving high pressure, and the implications of extreme conditions for geo- and planetary science.


I am course organiser and lecturer on the Junior Honours course Computer Modelling, where students learn to write, from scratch, a comprehensive simulation program, e.g. of the solar system or a Lennard-Jones fluid/gas.

I teach the first semester of the Junior Honours course Electromagnetism, which treats electro- and magnetostatics using vector calculus, introduces Maxwell's equations, and electromagnetic waves and serve as course organiser for the one-semester course Foundations of Electromagnetism for visiting students.

I am course organiser and lecturer for the masters-level undergraduate course Electronic Structure Theory (also known as SUPA graduate course Computational Materials Physics), which introduces atomistic and electronic structure methods to describe materials and their properties. Students use local or national supercomputers to do their own calculations for their assignments. 

Research outputs

  1. Reactivity of He with ionic compounds under high pressure DOI
    Zhen Liu, Jorge Botana, Andreas Hermann, Steven Valdez, Eva Zurek, Dadong Yan, Hai-qing Lin and Mao-sheng Miao, Nature Communications, 9, 1 , p. 951 (2018)
  2. Probing the Interactions of O 2 with Small Gold Cluster Au n Q ( n = 2–10, Q = 0, −1): A Neutral Chemisorbed Complex Au5O2 Cluster Predicted DOI
    Hong Xiao Shi, Wei Guo Sun, Xiao Yu Kuang, Cheng Lu, Xin Xin Xia, Bo Le Chen and Andreas Hermann, Journal of Physical Chemistry C, 121, 44 , p. 24886-24893 (2017)
  3. Stabilization of ammonia-rich hydrate inside icy planets DOI
    Victor Naden Robinson, Yanchao Wang, Yanming Ma and Andreas Hermann, Proceedings of the National Academy of Sciences, 114, 34 , p. 9003-9008 (2017)
  4. A Chiral Gas-Hydrate Structure Common to the Carbon Dioxide-Water and Hydrogen-Water Systems DOI
    Dan Amos, Mary-Ellen Donnelly, Pattanasak Teeratchanan, Craig L. Bull, Andrzej Falenty, Werner F. Kuhs, Andreas Hermann and John Loveday, The Journal of Physical Chemistry Letters, 0, ja , p. 4295-4299 (2017)
  5. Prediction of Novel High-Pressure Structures of Magnesium Niobium Dihydride DOI
    Chuanzhao Zhang, Guoliang Sun, Jingjing Wang, Cheng Lu, Yuanyuan Jin, Xiaoyu Kuang and Andreas Hermann, ACS Applied Materials & Interfaces, 9, 31 , p. 26169-26176 (2017)
  6. Elasticity of phase-Pi (Al3Si2O7(OH)3) - A hydrous aluminosilicate phase DOI
    Ye Peng, Mainak Mookherjee, Andreas Hermann, Suraj Bajgain, Songlin Liu and Bernd Wunder, Physics of the Earth and Planetary Interiors, 269, p. 91-97 (2017)
  7. Chemical Bonding at High Pressure DOI
    Andreas Hermann, : Reviews in Computational Chemistry, 30, p. 1-41 (2017)
  8. Inelastic x-ray investigation of the ferroelectric transition in SnTe DOI
    Christopher D. O'Neill, Dmitry A. Sokolov, Andreas Hermann, Alexei Bossak, Christopher Stock and Andrew D. Huxley, Physical Review B: Condensed Matter and Materials Physics, 95, 14 (2017)
  9. Evolution of the Structural and Electronic Properties of Medium-Sized Sodium Clusters: A Honeycomb-Like Na20 Cluster DOI
    Wei Guo Sun, Jing Jing Wang, Cheng Lu, Xin Xin Xia, Xiao Yu Kuang and Andreas Hermann, Inorganic Chemistry, 56, 3 , p. 1241-1248 (2017)
  10. Monoclinic high-pressure polymorph of AlOOH predicted from first principles DOI
    Xin Zhong, Andreas Hermann, Yanchao Wang and Yanming Ma, Physical Review B: Condensed Matter and Materials Physics, 94, 22 (2016)
Last updated: 19 Feb 2018 at 21:11