Science Faculty

• Density functional theory.
• Ab initio electronic structure methods.
• Simulation of materials, surfaces, and nanostructures.
• Scanning probe microscopy simulation.
• Simulation of liquid water.

1. Optimization of an exchange-correlation density functional for water, Michelle Fritz, Marivi Fernández-Serra, and José M. Soler, The Journal of Chemical Physics 144, 224101, (2016). [URL]

2. Anomalous Nuclear Quantum Effects in Ice, B. Pamuk, J. M. Soler, R. Ramírez, C. P. Herrero, P. W. Stephens, P. B. Allen, and M.-V. Fernández-Serra, Phys. Rev. Lett. 108, 193003, (2012). [URL]

3. Density, structure, and dynamics of water: The effect of van der Waals interactions, Jue Wang, G. Román-Pérez, Jose M. Soler, Emilio Artacho, and M.-V. Fernández-Serra, The Journal of Chemical Physics 134, 024516, (2011). [URL]

4. Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes, Guillermo Román-Pérez and José M. Soler, Phys. Rev. Lett. 103, 096102, (2009). [URL]

5. The SIESTA method for ab initio order-N materials simulation, José M Soler, Emilio Artacho, Julian D Gale, Alberto García, Javier Junquera, Pablo Ordejón and Daniel Sánchez-Portal, J.Phys: Condens. Matter 14, 2745, (2002). [URL]

Researcher ID / ORCID Code

- researcherid.com/rid/B-6253-2008 / orcid.org/0000-0003-1046-7221