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List of works by Kurt R Brorsen

Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory

scientific article published on 01 July 2018

Calculation of Positron Binding Energies and Electron-Positron Annihilation Rates for Atomic Systems with the Reduced Explicitly Correlated Hartree-Fock Method in the Nuclear-Electronic Orbital Framework

scientific article published on 21 December 2016

Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure

scientific article published on June 2017

Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities.

scientific article

Fully analytic energy gradient in the fragment molecular orbital method ⬇️

scientific article published on March 28, 2011

Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?

scientific article

Mixed Quantum-Classical Dynamics with Machine Learning-Based Potentials via Wigner Sampling

scientific article published on 27 October 2020

Multicomponent CASSCF Revisited: Large Active Spaces Are Needed for Qualitatively Accurate Protonic Densities

scientific article published on 06 January 2021

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

scientific article published on 7 July 2017

Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

scientific article published on June 2015

Quantifying Multireference Character in Multicomponent Systems with Heat-Bath Configuration Interaction

scientific article published on 05 March 2020

Reproducing global potential energy surfaces with continuous-filter convolutional neural networks

scientific article published on 01 May 2019

Vibrational adaptive sampling configuration interaction

scientific article published on 01 October 2019

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