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Two Dimensional Quantum Mechanical Simulation of Low Dimensional Tunneling Devices

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Nuclear Quantum Effects: Fast and Accurate

Venkat Kapil

Atomistic simulations are a bottom up approach that predict properties of materials by modelling the quantum mechanical behaviour of all electrons and nuclei present in a system. These simulations, however, routinely assume nuclei to be classical particles ...

EPFL2020

Strongly correlated Fermions strongly coupled to light

Jean-Philippe Brantut, Victor Youri Helson, Kevin Etienne Robert Roux, Hideki Konishi

Strong quantum correlations in matter are responsible for some of the most extraordinary properties of materials, from magnetism to high-temperature superconductivity, but their integration in quantum devices requires a strong, coherent coupling with photo ...

2020

Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol

Michele Ceriotti, Kevin Rossi, Veronika Juraskova

We present a generally applicable computational framework for the efficient and accurate characterization of molecular structural patterns and acid properties in an explicit solvent using H2O2 and CH3SO3H in phenol as an example. To address the challenges ...

AMER CHEMICAL SOC2020

Strongly correlated Fermions strongly coupled to light

Jean-Philippe Brantut, Victor Youri Helson, Kevin Etienne Robert Roux, Hideki Konishi

Strong quantum correlations in matter are responsible for some of the most extraordinary properties of material, from magnetism to high-temperature superconductivity, but their integration in quantum devices requires a strong, coherent coupling with photon ...

2019

Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics

Christophe Louis Joseph Jean-Luc Vaillant

We present calculations of tunneling splittings in selected small water clusters, based on a recently developed path integral molecular dynamics (PIMD) method. The ground-rotational-state tunneling motions associated with the largest splittings in the wate ...

2019

A molecular quantum spin network controlled by a single qubit

Klaus Kern, Markus Ternes

Scalable quantum technologies require an unprecedented combination of precision and complexity for designing stable structures of well-controllable quantum systems on the nanoscale. It is a challenging task to find a suitable elementary building block, of ...

Amer Assoc Advancement Science2017

On the physics of multimode polaritons

Claudéric Ouellet-Plamondon

This thesis is devoted to the study of microcavity polariton systems, in which the strong coupling occurs between more than one exciton or photon modes i.e. multimode polaritons. The first part of this work states the theoretical background of light-matter ...

EPFL2017

Two-terminal transport measurements with cold atoms

Jean-Philippe Brantut

In recent years, the ability of cold atom experiments to explore condensed-matter-related questions has dramatically progressed. Transport experiments, in particular, have expanded to the point in which conductance and other transport coefficients can now ...

Institute of Physics2017

Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?

Oliviero Andreussi

Classical molecular dynamics is more and more often coupled to quantum mechanical based techniques as a statistical tool to sample configurations of molecular systems embedded in complex environments. Nonetheless, the classical potentials describing the mo ...

Amer Chemical Soc2017

Path integral methods provide a rigorous and systematically convergent framework to include the quantum mechanical nature of atomic nuclei in the evaluation of the equilibrium properties of molecules, liquids, or solids at finite temperature. Such nuclear ...

American Institute of Physics2016