3 papers
physics.chem-ph2026
Impact of scissors-correction schemes on first-principles calculations of second-harmonic generation in ultraviolet nonlinear-optical crystals
YingXing Cheng, Congwei Xie, Zhihua Yang +1
In this work, we assess two widely used scissors-correction schemes for first-principles calculations of second-harmonic generation in representative borate and phosphate ultraviol…
physics.chem-ph2025
Approximations of the Iterative Stockholder Analysis scheme using exponential basis functions
YingXing Cheng, Benjamin Stamm
In this work, we introduce several approximations of the Iterative Stockholder Analysis (ISA) method based on exponential basis functions. These approximations are categorized into…
physics.chem-ph2024
Multi-center decomposition of molecular densities: A numerical perspective
YingXing Cheng, Eric Cancès, Virginie Ehrlacher +2
In this study, we analyze various Iterative Stockholder Analysis (ISA) methods for molecular density partitioning, focusing on the numerical performance of the recently proposed Li…