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A general framework for active space embedding methods: applications in quant...
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding calculations based on an orbital space separation of the fragment and... -
Toward GW Calculations on Thousands of Atoms
We provide the input files needed to reproduce the results of the article Toward GW Calculations on Thousands of Atoms J. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A.... -
A variational formulation of the Harris functional as correction to linear-sc...
Accurate descriptions of intermolecular interactions are of great importance in simulations of molecular liquids. We present a novel method that combines in a variational... -
AENET-LAMMPS and AENET-TINKER: interfaces for accurate and efficient molecula...
This data set contains atomic structures of liquid water and amorphous Li(x)Si in the XCrySDen structure format (XSF) [1]. Total energies are included as additional meta... -
A variational formulation of the Harris functional as correction to approxima...
Accurate descriptions of intermolecular interactions are of great importance in simulations of molecular liquids. We present an electronic structure method that combines the...
