Frequency-dependent response functions are implemented for QED-HF theory, benchmarked against real-time simulations, and shown to exhibit cavity-induced changes at certain frequencies with null effects at others regardless of coupling strength.
Harding, and Wim Klop- per
7 Pith papers cite this work. Polarity classification is still indexing.
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DFT survey of H, He, B, C, N, O, P, S at six CSL grain boundaries in ferritic iron finds B and C strengthen cohesion while He, O, S act as powerful decohesives, with public data release.
2D water-alcohol mixtures stay fully miscible with micro-segregation that grows with alcohol chain length, driven by water self-aggregation but limited by rim contacts, due to reorganization of fluctuations under charge ordering.
Effective tuning of range-separated hybrid functionals supplies accurate starting orbitals for one-shot G0W0 and BSE calculations that match reference ionization potentials and neutral excitation energies across molecules and clusters.
SZ-LCT uses a BCH-expanded unitary transformation with a generator chosen to minimize non-seniority-zero Hamiltonian elements, achieving submilliHartree accuracy for strongly correlated electrons at O(N^8/n_c) scaling.
Rothe's method stabilizes Gaussian wavepacket propagation for quantum dynamics, yielding grid-comparable accuracy for electronic and rovibrational processes including high-harmonic generation using remarkably few functions.
Benchmarking of SOPPA-based methods shows HRPA(D) and SOPPA(CCSD) as most accurate overall for polarizabilities, with clear performance differences between aromatic and non-aromatic molecules and across frequency regimes.
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Aqueous-alcohol mixtures in dimension two: miscibility and micro-segregation
2D water-alcohol mixtures stay fully miscible with micro-segregation that grows with alcohol chain length, driven by water self-aggregation but limited by rim contacts, due to reorganization of fluctuations under charge ordering.