Copyright 2018 - Custom text here


Prof. Ing. Roman Martoňák, DrSc.                                                                                          

room F2-240


Department of Experimental Physics
Faculty of Mathematics, Physics and Informatics
Comenius University in Bratislava
Mlynská dolina F1
842 48 Bratislava                phone: +421 2 60295467
Slovakia                         e-mail: martonak at


Most cited papers

Recent papers


Computational Materials Science

is a very rapidly developing field of theoretical condensed matter physics. It started in the 50's and 60's by invention of sampling techniques such as Monte Carlo and Molecular Dynamics schemes. Another milestone was the formulation of Density Functional Theory and its combination with finite-temperature sampling in the form of ab initio molecular dynamics. Due to enormous progress in algorithms as well in computer hardware over the last decades it gained predictive power and has become invaluable tool in condensed matter physics. It is able to complement the experiment and in some cases even represents the only way to extract information about the properties of the system (e.g. in case of extreme conditions).


Current research directions

  • study of structural transformations in solids at high pressures
  • metadynamics-based simulations of structural phase transitions in crystals
  • structural prediction of crystalline and amorphous phases
  • development of new methods for computer simulations of condensed matter systems
  • study of quantum and thermal ripples in graphene


Former research directions

  • optimization by quantum annealing
  • polyamorphism of water


Current research grants

APVV-15-0496 Novel phases and phase transitions in condensed matter (July 2016 - December 2019)


Former research grants

VEGA 1/0904/15 Quantum modelling of structural and electronic properties of solids (January 2015 - December 2017)

APVV-0558-10 Structural and electronic phase transitions on condensed matter systems (May 2011 - August 2014)

APVV-0442-07 Application of dynamical methods in materials science (September 2008 - December 2010)


Cena za vedu a techniku 2017 - Osobnosť vedy a techniky

Prémia literárneho fondu za trojročný vedecký ohlas v kategórii Prírodné a lekárske vedy za rok 2016

Prémia literárneho fondu za trojročný vedecký ohlas v kategórii Prírodné a lekárske vedy za rok 2013


Media coverage

FMFI UK on our work on graphene

Pravda daily on our work on graphene

Denník N daily on our work on graphene

Interview on Rádio Regina: Hodina s vedou (14 May 2018)


Recent invited lectures

 „Structural transformation in high-pressure polymeric liquid sulfur from ab initio molecular dynamics“ EUROMAT2015, European Congress and Exhibition on Advanced Materials and Processes, September 20 – 24, 2015, Varsaw, Poland

“Ab Initio Studies of Pressure-Induced Structural Transformations in Solids” 6th JCS International Symposium on Theoretical Chemistry (JCS-2015), Smolenice, Slovakia, 11. - 14. October 2015

„Crystal structure prediction and metadynamics simulations at high pressure“ INTERNATIONAL SCHOOL of CRYSTALLOGRAPHY, 49th Course, High-pressure crystallography: status artis and emerging opportunities, a NATO Advanced Study Institute, Erice, Italy, 27.5. - 2.6.2016

„New high-pressure layered phases of CS2 and SiS2“ The 11th International Conference on Cryocrystals and Quantum Crystals (CC11), Turku, Finland,18.8. - 24.8.2016

"High-pressure phase diagram, structural transitions, and persistent non-metallicity of BaBiO 3: theory and experiment" E-MRS (European Materials Research Society) 2017 Fall Meeting, 18 - 21 September 2017, Varsaw, Poland

"High-Pressure Phase Diagram, Structural Transitions, and Persistent Non-Metallicity of BaBiO 3: Theory and Experiment", 6th International Conference on Superconductivity and Magnetism (ICSM2018), 29.4.-4.5. 2018, Antalya, Turkey


Some animations from ab initio molecular dynamics

Insulator-metal transition in VO2


PhD students

Mgr. Oto Kohulák

Mgr. Dominika Melicherová

Mgr. Ondrej Tóth


Master students

Bc. Marián Ryník

Bc. Matej Badin



Structure and mechanical properties of solids

Introduction to computer simulations

Quantum simulations in condensed matter physics