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Mariana Rossi Carvalho

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Related publications (9)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

i-PI 2.0: A universal force engine for advanced molecular simulations

Michele Ceriotti, Anne-Clémence Corminboeuf, David Mark Wilkins, Bingqing Cheng, Venkat Kapil, Riccardo Petraglia, Gareth Aneurin Tribello, Benjamin Aaron Helfrecht, Mariana Rossi Carvalho, Robert Horst Meissner

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explici ...

ELSEVIER SCIENCE BV2019

Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals

Michele Ceriotti, Andrea Grisafi, Mariana Rossi Carvalho

Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very costly, especially ...

2019

Assessment of Approximate Methods for Anharmonic Free Energies

Michele Ceriotti, Venkat Kapil, Edgar Albert Engel, Mariana Rossi Carvalho

Quantitative evaluation of the thermodynamic properties of materials—most notably their stability, as measured by the free energy—must take into account the role of thermal and zero-point energy fluctuations. While these effects can easily be estimated wit ...

2019