# Michele Ceriotti

**EPFL STI SMX-GE **

MXG 337 (Bâtiment MXG)

Station 12

CH-1015 Lausanne

**EPFL STI IMX COSMO **

MXG 337 (Bâtiment MXG)

Station 12

CH-1015 Lausanne

## Biography

**2007-2010: Ph.D. student in Physics at ETHZ (Prof. Michele Parrinello)**

After a M.Sc. in Materials Science at the University of Milano-Bicocca, Michele Ceriotti joined the group of Michele Parrinello in Lugano, where he developed algorithms to improve several aspects of molecular dynamics simulations. These included linear-scaling electronic structure methods to simulate larger systems, a novel framework to use correlated-noise Langevin dynamics to manipulate with exquisite precision the sampling properties of molecular dynamics, and a non-linear dimensionality reduction method to describe in a coarse-grained manner the configuration space of structurally complex materials.

**2011- 2013: Post-doctoral researcher at the University of Oxford (Junior Research Fellow at Merton College; Marie Curie IEF, Newton International Fellowship, SNF fellowship, Prof. David Manolopoulos)**

After graduating, he moved to Oxford. After a brief collaboration with Andrea Cavalleri and Nicola Marzari, he joined the group of David Manolopoulos in the department of Theoretical Chemistry. He combined path integral molecular dynamics and correlated-noise generalized Langevin equations to dramatically reduce the computational burden associated with the modeling of the quantum properties of light nuclei. These enhanced methods made it possible to understand some features of the behavior of water, including quantum fluctuations of the hydrogen bond, isotope effects on the melting of water,and isotope fractionation at the water-vapor interface.

**Nov. 2013 - Present: Tenure-track Assistant Professor in the Institute of Materials Science at the École Polytechnique Fédérale de Lausanne.**

In autumn 2013 Michele Ceriotti joined the department of Materials Science at EPFL, establishing the Laboratory of Computational Science and Modeling (COSMO). His research spans different classes of compounds, including hydrogen-bonded compounds, metals and materials for energy applications, with the goal of increasing both the predictive and interpretative power of computer simulations when it comes to understanding the relationships between structure and properties of materials.

## Fields of expertise

Atomistic computer simulations, statistical mechanics, molecular dynamics, nuclear quantum effects, non-linear dimensionality reduction,

solidification and nucleation.

## Publications

#### Main Publications

**Thermally-nucleated self-assembly of water and alcohol into stable structures at hydrophobic interfaces**;

*Nature Communications*. 2016. DOI : 10.1038/ncomms13064.

**Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol**;

*Physical Review Letters*. 2016. DOI : 10.1103/PhysRevLett.117.115702.

**Comparing molecules and solids across structural and alchemical space**;

*Phys. Chem. Chem. Phys.*. 2016. DOI : 10.1039/C6CP00415F.

**Vitrification: Machines learn to recognize glasses**;

*Nature Physics*. 2016. DOI : 10.1038/nphys3757.

**Solid-liquid interfacial free energy out of equilibrium**;

*Physical Review B*. 2015. DOI : 10.1103/PhysRevB.92.180102.

**Recognizing molecular patterns by machine learning: An agnostic structural definition of the hydrogen bond**;

*The Journal of Chemical Physics*. 2014. DOI : 10.1063/1.4900655.

**Nuclear quantum effects and hydrogen bond fluctuations in water**;

*Proceedings of the National Academy of Sciences*. 2013. DOI : 10.1073/pnas.1308560110.

**Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei**;

*Physical Review Letters*. 2012. DOI : 10.1103/PhysRevLett.109.100604.

**Using sketch-map coordinates to analyze and bias molecular dynamics simulations**;

*Proceedings of the National Academy of Sciences*. 2012. DOI : 10.1073/pnas.1201152109.

**The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates**;

*Journal of the American Chemical Society*. 2012. DOI : 10.1021/ja3014727.

**From the Cover: Simplifying the representation of complex free-energy landscapes using sketch-map**;

*Proceedings of the National Academy of Sciences*. 2011. DOI : 10.1073/pnas.1108486108.

**A self-learning algorithm for biased molecular dynamics**;

*Proceedings of the National Academy of Sciences*. 2010. DOI : 10.1073/pnas.1011511107.

**Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat**;

*Physical Review Letters*. 2009. DOI : 10.1103/PhysRevLett.103.030603.

**Langevin Equation with Colored Noise for Constant-Temperature Molecular Dynamics Simulations**;

*Physical Review Letters*. 2009. DOI : 10.1103/PhysRevLett.102.020601.

## Teaching & PhD

#### Teaching

- Materials Science and Engineering,

#### PhD Programs

- Doctoral Program in Materials Science and Engineering

#### PhD Students

Baldi Edoardo

Ben Mahmoud Chiheb

Grisafi Andrea

Helfrecht Benjamin Aaron

Imbalzano Giulio

Kapil Venkat

Lopanitsyna Nataliya

Maksimov Dmitrii

Musil Félix Benedito Clément

#### Past PhD Students

Cheng Bingqing ...Gasparotto Piero ...

Giofré Daniele ...

## Courses

#### CCMX Winter School - Additive Manufacturing of Metals and the Material Science Behind It

This course is designed to cover a series of important scientific aspects related to the field of additive manufacturing of metals and alloys and to provide an in-depth review of corresponding fundamentals. It features 9 modules consisting of presentation...

#### Statistical mechanics

This course presents an introduction to statistical mechanics geared towards materials scientists. The concepts of macroscopic thermodynamics will be related to a microscopic picture and a statistical interpretation. Lectures and exercises will be complem...

#### Statistical methods in atomistic computer simulations

The course gives an overview of atomistic simulation methods, combining theoretical lectures and hands-on sessions. It covers the basics (molecular dynamics and monte carlo sampling) and also more advanced topics (accelerated sampling of rare events, and ...

#### Surfaces and interfaces

This lecture introduces the basic concepts used to describe the atomic or molecular structure of surfaces and interfaces and the underlying thermodynamic concepts. The influence of interfaces on the properties of materials is also discussed.