The work generalizes ALMO-EDA to periodic solids at the DFT level, decomposing lattice and interlayer energies into chemically intuitive frozen, polarization, and charge transfer contributions across molecular crystals, moiré heterobilayers, and layered perovskites.
Epifanovsky , author A
4 Pith papers cite this work. Polarity classification is still indexing.
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Molecules can form distinct equilibrium configurations called directomers under orienting electric fields by exploiting polarizability, leading to unique electronic and nuclear states in low-lying excited states.
ZAPT2 frozen natural orbitals reduce virtual space for systematic convergence of open-shell T1-S0 gaps in CASCI and iQCC quantum eigensolvers, demonstrated on H2O2, O2, CH2 and Ir(ppy)3.
RI-CC2 simulations of pyrazine internal conversion match the experimental 22 fs decay time, identify Q9a and Q8a modes as drivers, and show the dark A1u state participates actively.
citing papers explorer
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Chemical Origins of Non-Bonded Interactions Within and Between Solids
The work generalizes ALMO-EDA to periodic solids at the DFT level, decomposing lattice and interlayer energies into chemically intuitive frozen, polarization, and charge transfer contributions across molecular crystals, moiré heterobilayers, and layered perovskites.
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On the existence of distinct equilibrium configurations under orienting external electric fields
Molecules can form distinct equilibrium configurations called directomers under orienting electric fields by exploiting polarizability, leading to unique electronic and nuclear states in low-lying excited states.
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Open-shell frozen natural orbital approach for quantum eigensolvers
ZAPT2 frozen natural orbitals reduce virtual space for systematic convergence of open-shell T1-S0 gaps in CASCI and iQCC quantum eigensolvers, demonstrated on H2O2, O2, CH2 and Ir(ppy)3.
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Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine
RI-CC2 simulations of pyrazine internal conversion match the experimental 22 fs decay time, identify Q9a and Q8a modes as drivers, and show the dark A1u state participates actively.