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Concept

Energy minimization

Publications associées (27)

Variational minimization of orbital-density-dependent functionals

Nicola Marzari, Giovanni Borghi

Orbital-density-dependent functionals, such as the Perdew-Zunger or the Koopmans-compliant functionals, are used to remove unphysical self-interaction energies and to restoremissing piece-wise linearity in approximate formulations of density-functional the ...

Amer Physical Soc2015

Anandamide Hydrolysis in FAAH Reveals a Dual Strategy for Efficient Enzyme-Assisted Amide Bond Cleavage via Nitrogen Inversion

Ursula Röthlisberger, Pablo Campomanes Ramos, Giulia Palermo, Andrea Cavalli

Herein, we combined classical molecular dynamics (MD) and quantum mechanical/molecular mechanics (QM/MM) simulations to unravel the whole catalytic cycle of fatty acid amide hydrolase (FAAH) in complex with anandamide, the main neurotransmitters involved i ...

2015

Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study

Alfredo Pasquarello, Jan Felix Binder

Using a density-functional scheme, we study the migration of a single O atom in a (110) plane between two adjacent bond-center sites in bulk Si. The minimum energy migration path is found through the nudged elastic band method within a generalized gradient ...

American Physical Society2014

Origin of the Spectral Shifts among the Early Intermediates of the Rhodopsin Photocycle

Ursula Röthlisberger, Ivano Tavernelli, Marilisa Neri, Pablo Campomanes Ramos, Stefano Vanni, Bruno Araujo Cautiero Horta

A combined strategy based on the computation of absorption energies, using the ZINDO/S semiempirical method, for a statistically relevant number of thermally sampled configurations extracted from QM/MM trajectories is used to establish a one-to-one corresp ...

2014

Relative Efficiency of Stochastic and Genetic Algorithms for Characterizing Clusters with Unique Bonding Patterns

Fabrice Avaltroni

This thesis investigates the relative efficiencies of two isomeric search procedures to survey potential energy surfaces with the objective of rapidly assessing the relevancy of compounds possessing atypical structural patterns. Variants of both the standa ...

EPFL2012

Generalized Wannier functions: A comparison of molecular electric dipole polarizabilities

David Daniel O'Regan

Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization. Nonorthogonal generaliz ...

2012

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

The non-relativistic quantum dynamics of nuclei and electrons is solved within the framework of quantum hydrodynamics using the adiabatic representation of the electronic states. An on-the-fly trajectory-based nonadiabatic molecular dynamics algorithm is d ...

Royal Society of Chemistry2011