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Research interest:
- High-throughput calculation of various physical properties with ab-initio methods.
- Calculation of the finite temperature phase diagram of magnetic structures from first-principles.
- Structure prediction by using evolutionary algorithms.
- Large scale classical force-field calculations of various systems for technological applications.
Selected publications:
- 1. A.B. Belonoshko, S. Arapan, R. Martonak, and A. Rosengren, MgO phase diagram from first principles in a wide pressure-temperature range, Phys. Rev. B 81, 054110 (2010). DOI: 10.1103/PhysRevB.81.054110
- Wei Luo, Börje Johansson, Olle Eriksson, Sergiu Arapan, Petros Souvatzis, Mikhail I. Katsnelson, and Rajeev Ahuja, Dynamical stability of body center cubic iron at the Earth’s core conditions, Proc. Natl. Acad. Sci. USA 107, 9962 (2010). DOI: 10.1073/pnas.1004076107
- Sergiu Arapan, Ho-kwang Mao, and Rajeev Ahuja, Prediction of incommensurate crystal structure in Ca at high pressure, Proc. Natl. Acad. Sci. USA 105, 20627 (2008). DOI: 10.1073/pnas.0810813105
- Chang Sun Kong, Wei Luo, Sergiu Arapan, Pierre Villars, Shuichi Iwata, Rajeev Ahuja, and Krishna Rajan, Information-Theoretic Approach for the Discovery of Design Rules for Crystal Chemistry, J. Chem. Inf. Model. 52, 1812 (2012). DOI: 10.1021/ci200628z
- Sergiu Arapan, Jailton Souza de Almeida, and Rajeev Ahuja, Formation of sp3 Hybridized Bonds and Stability of CaCO3 at Very High Pressure, Phys. Rev. Lett. 98, 268501 (2007). DOI: 10.1103/PhysRevLett.98.268501