Lista de obras - Simen Reine - Dominio Público Uruguay

A ground-state-directed optimization scheme for the Kohn–Sham energy

artículo científico publicado en 2008

A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians

artículo científico publicado en 2007

An efficient density-functional-theory force evaluation for large molecular systems

artículo científico publicado en 2010

Analytical GIAO and hybrid-basis integral derivatives: application to geometry optimization of molecules in strong magnetic fields

artículo científico publicado en 2012

Attractive electron-electron interactions within robust local fitting approximations

artículo científico publicado en 2013

Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution.

artículo científico publicado en 2014

Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method

artículo científico publicado en 2016

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

artículo científico publicado en 2020

Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide-expand-consolidate RI-MP2 model

artículo científico publicado en 2016

Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

artículo científico publicado en 2016

Geometry of the magic number H+(H2O)21 water cluster by proxy

scientific article published on 01 February 2015

Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale Born-Oppenheimer direct dynamics

artículo científico publicado en 2012

Linear-scaling implementation of molecular electronic self-consistent field theory

artículo científico publicado en 2007

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory

artículo científico publicado en 2007

MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme

Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme

scientific article published on 01 September 2012

Multi-electron integrals

On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability.

artículo científico publicado en 2017

Ring planarity problem of 2-oxazoline revisited using microwave spectroscopy and quantum chemical calculations.

artículo científico publicado en 2015

The Dalton quantum chemistry program system

artículo científico publicado en 2014

The divide–expand–consolidate MP2 scheme goes massively parallel

Variational and robust density fitting of four-center two-electron integrals in local metrics

artículo científico publicado en 2008

Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements

artículo científico publicado en 2015

Lista de obras de Simen Reine

A ground-state-directed optimization scheme for the Kohn–Sham energy

A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians

An efficient density-functional-theory force evaluation for large molecular systems

Analytical GIAO and hybrid-basis integral derivatives: application to geometry optimization of molecules in strong magnetic fields

Attractive electron-electron interactions within robust local fitting approximations

Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution.

Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide-expand-consolidate RI-MP2 model

Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

Geometry of the magic number H+(H2O)21 water cluster by proxy

Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale Born-Oppenheimer direct dynamics

Linear-scaling implementation of molecular electronic self-consistent field theory

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory

MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme

Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme

Multi-electron integrals

On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability.

Ring planarity problem of 2-oxazoline revisited using microwave spectroscopy and quantum chemical calculations.

The Dalton quantum chemistry program system

The divide–expand–consolidate MP2 scheme goes massively parallel

Variational and robust density fitting of four-center two-electron integrals in local metrics

Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements