1.5k citations · 2.3k across the 45 of their papers we have counts for
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Projection-based DMRG-in-DFT embedding corrected by non-additive exchange-correlation
Enzo Monino, Daria Drwal, Pavel Beran +3
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy…
Integrated Software/Hardware Execution Models for High-Accuracy Methods in Chemistry
Nicholas Bauman, Ajay Panyala, Libor Veis +7
The effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational…
Correcting basis set incompleteness in wave function correlation energy by dressing electronic Hamiltonian with an effective short-range interaction
Michał Hapka, Aleksandra Tucholska, Marcin Modrzejewski +3
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in…
Theory of scanning tunneling spectroscopy beyond one-electron molecular orbitals: can we image molecular orbitals?
Manish Kumar, Diego Soler, Marco Lozano +3
The interpretation of experimental spatially resolved scanning tunneling spectroscopy (STS) maps of close-shell molecules on surfaces is usually interpreted within the framework of…