Concept

Grand canonical ensemble

Related publications (25)

Exploiting the chirality of intermetallic PdGa

The intermetallic compound PdGa has recently attracted considerable interest for combining high catalytic activity with high reaction selectivity in symmetric heterogeneous catalysis, in particular semi-hydrogenation of acetylene and methanol steam reformi ...

EPFL2020

i-PI 2.0: A universal force engine for advanced molecular simulations

Michele Ceriotti, Anne-Clémence Corminboeuf, David Mark Wilkins, Bingqing Cheng, Venkat Kapil, Mariana Rossi Carvalho, Riccardo Petraglia, Benjamin Aaron Helfrecht, Robert Horst Meissner

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explici ...

ELSEVIER SCIENCE BV2019

Energy Relaxation and Thermal Diffusion in Infrared Pump-Probe Spectroscopy of Hydrogen-Bonded Liquids

Michele Ceriotti

Infrared pump-probe spectroscopy provides detailed information about the dynamics of hydrogen-bonded liquids. Due to dissipation of the absorbed pump pulse energy, thermal equilibration dynamics also contributes to the observed signal. Disentangling this c ...

AMER CHEMICAL SOC2019

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Zhendong Guo

We conduct a detailed investigation of defects in two representative amorphous oxides: amorphous Al2O3 (am-Al2O3) and TiO2 (am-TiO2), by combining ab initio molecular dynamics (MD) simulations and hybrid functional calculations. Our results indicate that o ...

EPFL2019

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