output
20032026
most citedRecent developments in the PySCF program package

1.2k citations

26 papers

math-ph2026

Heterogeneous Cattaneo-Vernotte equation connection to the noisy voter model

K. Górska, A. Horzela, D. Jankov Maširević +3

We consider a heterogeneous diffusion equation and its corresponding generalization to the Cattaneo-Vernotte equation. It is derived by a combination of the continuity equation and…

astro-ph.GA2025★ 3 cited

Toward Unraveling Cyanopolyyne Surface Chemistry: A Preview on Isolated Systems From HC_{3}N to Ethyl Cyanide and Propylamine

Marten T. Raaphorst, Joan Enrique-Romero, Thanja Lamberts

Cyanopolyynes, a family of nitrogen containing carbon chains, are common in the interstellar medium and possibly form the backbone of species relevant to prebiotic chemistry. Follo…

physics.optics2024

Dynamic Phase Enabled Topological Mode Steering in Composite Su-Schrieffer-Heeger Waveguide Arrays

Min Tang, Chi Pang, Christian N. Saggau +10

Topological boundary states localize at interfaces whenever the interface implies a change of the associated topological invariant encoded in the geometric phase. The generically p…

physics.chem-ph2024★ 1 cited

Fault-tolerant Quantum Chemical Calculations with Improved Machine-Learning Models

Kai Yuan, Shuai Zhou, Ning Li +4

Easy and effective usage of computational resources is crucial for scientific calculations. Following our recent work of machine-learning (ML) assisted scheduling optimization [Ref…

physics.app-ph2023★ 14 cited

Nano-Subsidence Assisted Precise Integration of Patterned Two-Dimensional Materials for High-Performance Photodetector Arrays

Song-Lin Li, Lei Zhang, Xiaolan Zhong +7

The spatially precise integration of arrays of micro-patterned two-dimensional (2D) crystals onto three-dimensionally structured Si/SiO substrates represents an attractive stra…

cond-mat.str-el2022★ 44 cited

Efficient low temperature simulations for fermionic reservoirs with the hierarchical equations of motion method: Application to the Anderson impurity model

Xiaohan Dan, Meng Xu, J. T. Stockburger +2

The hierarchical equations of motion (HEOM) approach is an accurate method to simulate open system quantum dynamics, which allows for systematic convergence to numerically exact re…