Concept

Coupled cluster

Related publications (32)

Static and dynamic properties of non-collinear quantum antiferromagnets explored by neutron scattering

This thesis is devoted to the investigation of static and dynamic properties of two different sets of quantum magnets with neutron scattering techniques and the help of linear spin wave theory. Both systems are copper-based with spin-1/2, which makes them ...

EPFL2021

Self-consistent simulation of multi-component plasma turbulence and neutral dynamics in the tokamak boundary

André Calado Coroado

The interaction between neutral particles and the plasma plays a key role in determining the dynamics of the tokamak boundary that, in turn, significantly impact the overall performance of the device. Leveraging the work in Wersal and Ricci [Nucl. Fusion 5 ...

EPFL2021

From synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule

Christoph Bostedt

A predictive understanding of soft x-ray near-edge absorption spectra of small molecules is an enduring theoretical challenge and of current interest for x-ray probes of molecular dynamics. We report the experimental absorption spectrum for the electron sp ...

2020

Local Vulnerabilities and Global Robustness of Coupled Dynamical Systems on Complex Networks

Melvyn Sandy Tyloo

Coupled dynamical systems are omnipresent in everyday life. In general, interactions between individual elements composing the system are captured by complex networks. The latter greatly impact the way coupled systems are functioning and evolving in time. ...

EPFL2020

Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals

Alberto Fabrizio, Benjamin André René Meyer

The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions of density functional theory. Related to the lack of derivative discontinuity in ...

AMER INST PHYSICS2020

Nonlinear evolution of the centrifugal instability using a semilinear model

François Gallaire, Eunok Yim

We study the nonlinear evolution of the axisymmetric centrifugal instability developing on a columnar anticyclone with a Gaussian angular velocity using a semilinear approach. The model consists of two coupled equations: one for the linear evolution of the ...

CAMBRIDGE UNIV PRESS2020

Deterministic and Statistical Approaches to Quantum Chemistry

Alberto Fabrizio

The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...

EPFL2020

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Michele Ceriotti, David Mark Wilkins, Max David Veit, Yang Yang

The molecular dipole moment (mu) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly-via t ...

AMER INST PHYSICS2020

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Michele Ceriotti, David Mark Wilkins, Max David Veit

2020

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Jógvan Magnus Olsen, Pablo Jonas Baudin

The cluster perturbation series, CPS(D), for coupled cluster singles and doubles excitation energies is considered. It is demonstrated that the second-order model CPS(D-2) is identical to the configuration interaction singles with perturbative doubles, CIS ...

AMER INST PHYSICS2019

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