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Concept

Table of thermodynamic equations

Publications associées (24)

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Tommaso Chiarotti

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Nicola Marzari, Tommaso Chiarotti

Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel t ...

AMER PHYSICAL SOC2022

Molten globule-like transition state of protein barnase measured with calorimetric force spectroscopy

Sebastian James Davis

Understanding how proteins fold into their native structure is a fundamental problem in biophysics, crucial for protein design. It has been hypothesized that the formation of a molten globule intermediate precedes folding to the native conformation of glob ...

National Academy of Sciences2022

Cavity Quantum Electrodynamics with strongly correlated fermions

Kevin Etienne Robert Roux

This thesis presents the first cavity quantum electrodynamics experiments performed with a degenerate gas of

^6

Li with strong atom-atom interactions. The first part of this manuscript describes the design and the building of the apparatus that has been e ...

EPFL2022

Uncertainty estimation for molecular dynamics and sampling

Michele Ceriotti, Kevin Rossi, Venkat Kapil, Federico Grasselli, Giulio Imbalzano, Edgar Albert Engel, Yongbin Zhuang

Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

2021

On the Application of Small-Scale Turbines in Industrial Steam Networks

François Maréchal, Jürg Alexander Schiffmann, Ivan Daniel Kantor, Ansgar Weickgenannt

This study investigates the technical and economic feasibility of replacing throttling valves with smale-scale, oil-free turbomachinery in industrial steam networks. This is done from the perspective of the turbomachine, which has to be integrated into a n ...

2021

Nematic quantum criticality in an Fe-based superconductor revealed by strain-tuning

Joshua Alan Wolfe Straquadine

Quantum criticality may be essential to understanding a wide range of exotic electronic behavior; however, conclusive evidence of quantum critical fluctuations has been elusive in many materials of current interest. An expected characteristic feature of qu ...

American Association for the Advancement of Science2021

A High Efficiency Pneumatic Drive System Using Vane-Type Semi-Rotary Actuators

Alfred Rufer

A compressed air driven generator is proposed, where the pneumatic energy is converted into mechanical energy using two vane-type rotational actuators. The use of a second actuator with a higher displacement in order to produce a thermodynamic expansion al ...

UNIV NIS2021

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

Ursula Röthlisberger, Martin Peter Bircher

Exact exchange is a primordial ingredient in Kohn–Sham Density Functional Theory based Molecular Dynamics (MD) simulations whenever thermodynamic properties, kinetics, barrier heights or excitation energies have to be predicted with high accuracy. However, ...

2020

Analysis of human metabolism by reducing the complexity of the genome-scale models using redHUMAN

Vassily Hatzimanikatis, Meriç Ataman, Maria Masid Barcon

Altered metabolism is associated with many human diseases. Human genome-scale metabolic models (GEMs) were reconstructed within systems biology to study the biochemistry occurring in human cells. However, the complexity of these networks hinders a consiste ...

Nature Research2020

Ab initio thermodynamics of liquid and solid water

Michele Ceriotti, Bingqing Cheng, Edgar Albert Engel

Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations, and proto ...

National Academy of Sciences2019

Energetics and cathode voltages of LiMPO4 olivines (M = Fe, Mn) from extended Hubbard functionals

Nicola Marzari, Matteo Cococcioni

Transition-metal compounds pose serious challenges to first-principles calculations based on density functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence electrons on thei ...

AMER PHYSICAL SOC2019

Thermodynamic properties of the Shastry-Sutherland model throughout the dimer-product phase

Frédéric Mila, Bruce Normand

The thermodynamic properties of the Shastry-Sutherland model have posed one of the longest-lasting conundrums in frustrated quantum magnetism. Over a wide range on both sides of the quantum phase transition (QPT) from the dimer-product state to the plaquet ...

2019

Assessment of Approximate Methods for Anharmonic Free Energies

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

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

Grand canonical simulations of electrochemical interfaces in implicit solvation models

Nicola Marzari, Oliviero Andreussi, Nicolas Georg Hörmann

We discuss grand canonical simulations based on density-functional theory to study the thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous environments. Water is represented using implicit solvation, here via the self-c ...

AMER INST PHYSICS2019

Applications of Artificial Intelligence to Computational Chemistry

Nicholas John Browning

The calculation of the electronic structure of chemical systems, necessitates computationally expensive approximations to the time-independent electronic Schrödinger equation in order to yield static properties in good agreement with experimental results. ...

EPFL2019

Predicting homogeneous nucleation rate from atomistic simulations

Bingqing Cheng

Predictive modelling and quantitative understanding of nucleation is essential for predicting phase transformation processes in nature and precisely controlling material synthesis and processing. Atomistic modeling is a powerful tool for capturing the dyna ...

EPFL2019

Entropy production in master equations and Fokker-Planck equations: facing the coarse-graining and recovering the information loss

Daniel Maria Busiello, Amos Maritan

Systems operating out of equilibrium exchange energy and matter with the environment, thus producing entropy in their surroundings. Since the entropy production depends on the current flowing throughout the system, its quantification is affected by the lev ...

2019

Thermodynamic properties of the Shastry-Sutherland model from quantum Monte Carlo simulations

Frédéric Mila, Bruce Normand

We investigate the minus-sign problem that afflicts quantum Monte Carlo (QMC) simulations of frustrated quantum spin systems, focusing on spin S = 1/2, two spatial dimensions, and the extended Shastry-Sutherland model. We show that formulating the Hamilton ...

2018

Non equilibrium thermodynamics of protein organization

Alberto Stefano Sassi

Three quarters of the thesis will be devoted to the discussion of non equilibrium systems. We show how certain biological systems cannot be described by standard thermodynamics. The reason is that the energy consumption due to the hydrolysis of ATP imposes ...

EPFL2018