Pressure, relaxation volume, and elastic interactions in charged simulation cells
Publications associées (39)
Graph Chatbot
Chattez avec Graph Search
Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
Metal cations often play an important role in shaping the three-dimensional structure of peptides. As an example, the model system AcPheAla5LysH+ is investigated in order to fully understand the forces that stabilize its helical structure. In particular, t ...
We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M-2(dobdc) (M-MOF-74; dobdc(4-) = 2,5-dioxidobenzenedicarboxylate; M = Mg, Mn, Fe, Co, ...
Quantum-mechanical embedding methods have in recent years gained significant interest and may now be applied to predict a wide range of molecular properties calculated at different levels of theory. To reach a high level of accuracy in embedding methods, b ...
Using the dynamical matrix of a crystal obtained from ab initio calculations, we have evaluated the strength of the dynamic flexoelectric effect and found it comparable to that of the static bulk flexoelectric effect, in agreement with earlier order-of-mag ...
The fast and reliable determination of wave functions and electron densities of macromolecules has been one of the goals of theoretical chemistry for a long time, and in this context, several linear scaling techniques have been successfully devised over th ...
A finite-size supercell correction scheme is introduced for the formation energy of charged defects at surfaces and interfaces. The scheme combines classical electrostatics with the dielectric profile and the electrostatic potential extracted from the elec ...
It is generally accepted that nuclear quantum effects (NQEs) trigger the transition to the nonmolecular form of ice under increasing pressure. This picture is challenged in salty ice, where Raman scattering measurements up to 130 GPa of molecular ice VII c ...
We introduce a new ab initio derived reactive potential for the simulation of CdTe within density functional theory (DFT) and apply it to calculate both static and dynamical properties of a number of systems (bulk solid, defective structures, liquid, surfa ...
The concept of electric energy is revisited in detail for semiconductors. We come to the conclusion that the main relationship used to calculate the energy related to the penetration of the electric field in semiconductors is missing a fundamental term. Fo ...
This thesis studies carbon nanotubes using state-of-the-art computational methods. Using large-scale quantum-mechanical calculations, based on density-functional-theory, we investigate several important aspects of the physics and chemistry of single-walled ...