Publication

The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4

Related publications (33)

Quantifying Intra- and Intermolecular Phenomena: Challenging yet Exciting Territory for Quantum Chemistry

van der Waals interactions occur in all molecules and intermolecular complexes but are poorly described by the most widely used electronic structure framework. This paper addresses the efforts pursued in our laboratory to improve the performance of standar ...

Swiss Chemical Soc2014

Minimizing Density Functional Failures for Non-covalent Interactions beyond van der Waals Complexes

Kohn-Sham density functional theory offers a powerful and robust formalism for investigating the electronic structure of many-body systems while providing a practical balance of accuracy and computational cost unmatched by other methods. Despite this succe ...

Amer Chemical Soc2014

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

Ursula Röthlisberger, Ivano Tavernelli, Pablo Campomanes Ramos, Marilisa Neri, 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

Capturing Non-local Effects in Kohn-Sham Density Functional Theory

Andrey Laktionov

Density Functional Theory (DFT) and its time-dependent extension (TDDFT) have become two of the most popular approaches for computer simulations of the electronic structure and response properties of quantum systems. A reasonable compromise between accurac ...

EPFL2014

From Practice to Theory and back to Practice: Reflexivity in Measurement and Evaluation for Evidence-based Policy Making in the Information Society

Pierre Rossel, Gianluca Carlo Misuraca

This article presents a comprehensive review of literature and practice on the measurement and evaluation of ICT impact in general and of selected public eServices (eGovernment, eHealth, and eInclusion), within the context of the Information Society paradi ...

Elsevier Inc2013

Exploring the Limits of DFT for Interaction Energies of Molecular Precursors to Organic Electronics

Neutral and charged assemblies of π-conjugated molecules span the field of organic electronics. Electronic structure computations can provide valuable information regarding the nature of the intermolecular interactions within molecular precursors to organi ...

Amer Chemical Soc2012

Structural evolution of amino acid crystals under stress from a non-empirical density functional

Riccardo Sabatini

Use of the non-local correlation functional vdW-DF (from 'van der Waals density functional'; Dion M et al 2004 Phys. Rev. Lett. 92 246401) has become a popular approach for including van der Waals interactions within density functional theory. In this work ...

Iop Publishing Ltd2012

Structure and dynamics of liquid water from ab initio molecular dynamics - Comparison of BLYP, PBE and revPBE density functionals with and without van der Waals corrections

Ursula Röthlisberger, Ivano Tavernelli, I-Chun Lin

We investigate the accuracy provided by different treatments of the exchange and correlation effects, in particular the London dispersion forces, on the properties of liquid water using ab initio molecular dynamics simulations with density functional theor ...

Amer Chemical Soc2012

Understanding and Minimizing Density Functional Failures Using Dispersion Corrections

This thesis introduces original formalisms to achieve an accurate description of dispersion interactions within the framework of density functional theory. The presented research focuses on two specific objectives related to density functional approximatio ...

EPFL2012

Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods

Wei Wu

As the simplest variant of the valence bond (VB) theory, the block-localized wave function (BLW) method defines the intermediate electron-localized state self-consistently at the DFT level and can be used to explore the nature of intermolecular interaction ...

American Chemical Society2011

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.