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

Publications associées (30)

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Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

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Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

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Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

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Atomic simulations using machine learning interatomic potential (MLIP) have gained a lot of popularity owing to their accuracy in comparison to conventional empirical potentials. However, the transferability of MLIP to systems outside the training set pose ...

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Many-body physics with strongly interacting fermions coupled to light

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This thesis reports on the realization of the first experiments conducted with superfluid, strongly interacting Fermi gases of 6Li coupled to the light field of an optical cavity. In the scope of existing ultracold atomic platforms, this is the first time ...

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Universal machine learning for the response of atomistic systems to external fields

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Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...

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Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

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We introduce two new approximation methods for the numerical evaluation of the long-range component of the range-separated Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interac ...

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Antenna-coupled infrared nanospectroscopy of intramolecular vibrational interaction

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Many photonic and electronic molecular properties, as well as chemical and biochemical reactivities are controlled by fast intramolecular vibrational energy redistribution (IVR). This fundamental ultrafast process limits coherence time in applications from ...

National Academy of Sciences2023

Salt Bridge Structure of Microhydrated Arginine Kinetically Trapped in the Gas Phase by Evaporative Cooling

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Aminoacids and peptides generally exhibit zwitterionic forms withsalt bridge (SB) structures in solution but charge-solvated (CS) motifsin the gas phase. Here, we report a study of non-covalent complexesof the protonated amino acid arginine, ArgH(+)(H2O)( ...

2023

Comparison of two methods for bioaerosol sampling and characterization in a low-biomass chamber environment

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Bioaerosols are emitted from various sources into the indoor environment and can positively and negatively impact human health. Humans are the major source of bioaerosol emissions indoors, specifically for bacteria. However, efficient sampling to guarantee ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Higher Order Asymptotics: Applications to Satellite Conjunction and Boundary Problems

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Higher-order asymptotics provide accurate approximations for use in parametric statistical modelling. In this thesis, we investigate using higher-order approximations in two-specific settings, with a particular emphasis on the tangent exponential model. ...

EPFL2023