Molecular bonding with the RPAx: From weak dispersion forces to strong correlation

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Publications associées (31)

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Harmina Vejayan

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

EPFL2023

Deep excavation of the impact from endogenous and exogenous uncertainties on long-term energy planning

François Maréchal, Xiang Li

Endogenous and exogenous uncertainties exert significant influences on energy planning. In this study, we propose a systematic methodology to excavate the uncertainty space, by combining mix-integer linear programming (MILP), Monte Carlo simulation, and ma ...

ELSEVIER2023

Synthesis, isolation and application of a sila-ketenyl anion

Rosario Scopelliti, Shiori Fujimori

Ynolates or ketenyl anions, [RCCO]-, are negatively charged reactive intermediates, which can be generated in situ and used for divergent chemical transformations. Ynolates can react either at the oxygen or carbon centres or across the C-C triple bond, mak ...

Springernature2023

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Amer Chemical Soc2023

Study of correlations between LOC/SOC transition, intrinsic toroidal rotation reversal and TEM/ITG bifurcation with different working gases in TCV

Basil Duval, Aylwin Iantchenko, Filippo Bagnato, Oleg Krutkin

The effects of different working gases on the transition from linear ohmic confinement (LOC) regime to saturated ohmic confinement (SOC) regime and its relation to the intrinsic toroidal rotation reversal phenomenon were explored in the TCV tokamak. The en ...

IOP Publishing Ltd2023

The two-point correlation function covariance with fewer mocks

Cheng Zhao

We present FITCOV an approach for accurate estimation of the covariance of two-point correlation functions that requires fewer mocks than the standard mock-based covariance. This can be achieved by dividing a set of mocks into jackknife regions and fitting ...

Oxford Univ Press2023

Unveiling facet-dependent degradation and facet engineering for stable perovskite solar cells

Michael Graetzel, Felix Thomas Eickemeyer

A myriad of studies and strategies have already been devoted to improving the stability of perovskite films; however, the role of the different perovskite crystal facets in stability is still unknown. Here, we reveal the underlying mechanisms of facet-depe ...

American Association for the Advancement of Science2023

A recipe for cracking the quantum scaling limit with machine learned electron densities

Mario Geiger

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

IOP Publishing Ltd2023

Small-scale dynamo with finite correlation times

Jennifer Waltraud Schober

Fluctuation dynamos occur in most turbulent plasmas in astrophysics and are the prime candidates for amplifying and maintaining cosmic magnetic fields. A few analytical models exist to describe their behavior, but they are based on simplifying assumptions. ...

AMER PHYSICAL SOC2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Giovanni Borghi, Ngoc Linh Nguyen, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

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