Concept

Energy minimization

Related publications (42)

Thermal transport of glasses via machine learning driven simulations

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the che ...

Lausanne2024

Characterization and prediction of peptide structures on inorganic surfaces

Dmitrii Maksimov

Interfaces between peptides and metallic surfaces are the subject of great interest for possible use in technological and medicinal applications, mainly since organic systems present an extensive range of functionalities, are abundant, cheap, and exhibit l ...

EPFL2022

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Sara Bonella

In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degr ...

2021

High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases

Nicola Marzari, Giuliana Materzanini, Aris Marcolongo, Leonid Kahle

We highlight fast Li-ion diffusion in hypothetical tetragonal Li10GeP2O12 (LGPO), as a counterpart to the well-known phases of orthorhombic (LISICON) LGPO, thio-LISICON, and tetragonal Li10GeP2S12 (LGPS). We use extended Car-Parrinello molecular dynamics i ...

AMER PHYSICAL SOC2021

Machine Learning-Guided Approach for Studying Solvation Environments

Sandip De, Yasemin Basdogan

Molecular-level understanding and characterization of solvation environments are often needed across chemistry, biology, and engineering. Toward practical modeling of local solvation effects of any solute in any solvent, we report a static and all-quantum ...

AMER CHEMICAL SOC2020

Frequency-Aware Model Predictive Control

Marco Hutter, Farbod Farshidian

Transferring solutions found by trajectory optimization to robotic hardware remains a challenging task. When the optimization fully exploits the provided model to perform dynamic tasks, the presence of unmodeled dynamics renders the motion infeasible on th ...

2019

Trajectory Optimization for Legged Robots With Slipping Motions

Marco Hutter

The dynamics of legged systems are characterized by under-actuation, instability, and contact state switching. We present a trajectory optimization method for generating physically consistent motions under these conditions. By integrating a custom solver f ...

2019

Path-integral dynamics of water using curvilinear centroids

Michael John Willatt

We develop a path-integral dynamics method for water that resembles centroid molecular dynamics (CMD), except that the centroids are averages of curvilinear, rather than Cartesian, bead coordinates. The curvilinear coordinates are used explicitly only when ...

2019

CHD3 Dissociation on the Kinked Pt(210) Surface: A Comparison of Experiment and Theory

Rainer Beck, Ana Gutiérrez González, Helen Jane Chadwick

To be able to simulate activated heterogeneously catalyzed reactions on the edge and corner sites of nanoparticles, a method for calculating accurate activation barriers for the reactions is required. We have recently demonstrated that a semiempirical spec ...

2019

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Nicola Marzari, Oliviero Andreussi, Francesco Nattino

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility fo ...

AMER CHEMICAL SOC2019

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