An Improved Virtual Orbital Driven Similarity Renormalization Group Approach for Core-Ionized and Core-Excited States
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.5c00457
Abstract: This work combines the multireference driven similarity renormalization group (DSRG) with a reference state obtained using improved virtual orbitals (IVOs) and generalized active space configuration interaction (GASCI) to model core-ionized and core-excited states without costly… read more here.
Keywords: dsrg; similarity renormalization; driven similarity; core ionized ... See more keywords
Multireference Equation-of-Motion-Driven Similarity Renormalization Group for X-ray Photoelectron Spectra.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.5c01616
Abstract: We formulate and implement the core-valence separated multireference equation-of-motion-driven similarity renormalization group method (CVS-IP-EOM-DSRG) for simulating X-ray photoelectron spectra (XPS) of strongly correlated molecular systems. This method is numerically robust and computationally efficient, delivering accurate… read more here.
Keywords: dsrg; equation motion; driven similarity; multireference equation ... See more keywords
Improving the efficiency of the multireference driven similarity renormalization group via sequential transformation, density fitting, and the non-interacting virtual orbital approximation.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00353
Abstract: This study examines several techniques to improve the efficiency of the linearized multireference driven similarity renormalization group truncated to one- and two-body operators [MR-LDSRG(2)]. We propose a sequential MR-LDSRG(2) [sq-MR-LDSRG(2)] approach, in which one-body substitutions… read more here.
Keywords: similarity renormalization; multireference; renormalization group; approximation ... See more keywords
Decision Support for Oropharyngeal Cancer Patients Based on Data-Driven Similarity Metrics for Medical Case Comparison
Sign Up to like & getrecommendations! Published in 2022 at "Diagnostics"
DOI: 10.3390/diagnostics12040999
Abstract: Making complex medical decisions is becoming an increasingly challenging task due to the growing amount of available evidence to consider and the higher demand for personalized treatment and patient care. IT systems for the provision… read more here.
Keywords: driven similarity; decision support; data driven; decision ... See more keywords