466 citations · 2.4k across the 48 of their papers we have counts for
34 papers · 1 filter
Erfonium: A Hooke Atom with Soft Interaction Potential
Jacek Karwowski, Andreas Savin
Properties of erfonium, a Hooke atom with the Coulomb interaction potential replaced by a non-singular potential are investigated. The structure of the Hoo…
Correcting models with long-range electron interaction using generalized cusp conditions
Andreas Savin, Jacek Karwowski
Sources of energy errors resulting from the replacement of the physical Coulomb interaction by its long-range approximation are explored. It is demonstrated t…
What is the number of electrons in a spatial domain?
Anthony Scemama, Andreas Savin
We like to attribute a number of electrons to spatial domains (atoms, bonds, ...). However, as a rule, the number of electrons in a spatial domain is not a sharp number. We thus st…
Two-particle coalescence conditions revisited
Jacek Karwowski, Andreas Savin
The notion of the n-th order local energy, generated by the n-th power of the Hamiltonian, has been introduced. The n-th order two-particle coalescence conditions have been derived…
The effect of uncertainty on building blocks in molecules
Anthony Scemama, Andreas Savin
Probabilities to find a chosen number of electrons in flexible domains of space are calculated for highly correlated wave functions. Quantum mechanics can produce higher probabilit…
FLEIM: A stable, accurate and robust extrapolation method at infinity for computing the ground state of electronic Hamiltonians
Étienne Polack, Yvon Maday, Andreas Savin
The Kohn-Sham method uses a single model system, and corrects it by a density functional the exact user friendly expression of which is not known and is replaced by an approximated…
Using the Gini coefficient to characterize the shape of computational chemistry error distributions
Pascal Pernot, Andreas Savin
The distribution of errors is a central object in the assesment and benchmarking of computational chemistry methods. The popular and often blind use of the mean unsigned error as a…
On connecting density functional approximations to theory
Andreas Savin
Usually, density functional models are considered approximations to density functional theory, However, there is no systematic connection between the two, and this can make us doub…
Models and corrections: range separation for electronic interaction -- lessons from density functional theory
Andreas Savin
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Alt…
Acknowledging user requirements for accuracy in computational chemistry benchmarks
Andreas Savin, Pascal Pernot
Computational chemistry has become an important complement to experimental measurements. In order to choose among the multitude of the existing approximations, it is common to use…
Probabilistic performance estimators for computational chemistry methods: Systematic Improvement Probability and Ranking Probability Matrix. II. Applications
Pascal Pernot, Andreas Savin
In the first part of this study (Paper I), we introduced the systematic improvement probability (SIP) as a tool to assess the level of improvement on absolute errors to be expected…
Range-separated density-functional theory applied to the beryllium dimer and trimer
Peter Reinhardt, Julien Toulouse, Andreas Savin
The beryllium dimer and trimer are, despite their small number of electrons, excellent systems for assessing electronic-structure computational methods. With reference data provide…
Curing basis-set convergence of wave-function theory using density-functional theory: a systematically improvable approach
Emmanuel Giner, Barthélémy Pradines, Anthony Ferté +3
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define…
Probabilistic performance estimators for computational chemistry methods: the empirical cumulative distribution function of absolute errors
Pascal Pernot, Andreas Savin
Benchmarking studies in computational chemistry use reference datasets to assess the accuracy of a method through error statistics. The commonly used error statistics, such as the…
Excitation energies from G{ö}rling-Levy perturbation theory along the range-separated adiabatic connection
Elisa Rebolini, Andrew M. Teale, Trygve Helgaker +2
A G{ö}rling-Levy (GL)-based perturbation theory along the range-separated adiabatic connection is assessed for the calculation of electronic excitation energies. In comparison with…
Smooth models for the Coulomb potential
Cristina E. González-Espinoza, Paul. W Ayers, Jacek Karwowski +1
Smooth model potentials with parameters selected to reproduce the spectrum of one-electron atoms are used to approximate the singular Coulomb potential. Even when the potentials do…
Exchange-correlation functionals via local interpolation along the adiabatic connection
Stefan Vuckovic, Tom Irons, Andreas Savin +2
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic pote…
Calculating excitation energies by extrapolation along adiabatic connections
Elisa Rebolini, Julien Toulouse, Andrew M. Teale +2
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of th…
Excitation energies along a range-separated adiabatic connection
Elisa Rebolini, Julien Toulouse, Andrew M. Teale +2
We present a study of the variation of total energies and excitationenergies along a range-separated adiabatic connection. This connectionlinks the non-interacting Kohn-Sham electr…
Excited states from range-separated density-functional perturbation theory
Elisa Rebolini, Julien Toulouse, Andrew M. Teale +2
We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a parti…
Maximum probability domains for the analysis of the microscopic structure of liquids
Federica Agostini, Giovanni Ciccotti, Andreas Savin +1
We introduce the concept of maximum probability domains (MPDs), developed in the context of the analysis of electronic densities, in the study of the microscopic spatial structures…
Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions
Wuming Zhu, Julien Toulouse, Andreas Savin +1
Range-separated methods combining a short-range density functional with long-range random phase approximations RPAs with or without exchange response kernel are tested on rare-gas…
Electronic excitations from a linear-response range-separated hybrid scheme
Elisa Rebolini, Andreas Savin, Julien Toulouse
We study linear-response time-dependent density-functional theory (DFT) based on the single-determinant range-separated hybrid (RSH) scheme, i.e. combining a long-range Hartree-Foc…
Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the H2 molecule
Elisa Rebolini, Julien Toulouse, Andreas Savin
We review the Bethe-Salpeter equation (BSE) approach to the calculation of electronic excitation energies of molecular systems. We recall the general Green's function many-theory f…