8 citations · 15 across the 2 of their papers we have counts for
4 papers · 1 filter
Efficient Spin-Orbit Coupling in Algebraic Diagrammatic Construction Theory: A State-Interaction Approach
Nicholas Yiching Chiang, Rajat Majumder, Terrence L. Stahl +2
Spin-orbit coupling and electron correlation play important roles in a broad range of chemical and physical phenomena. In this work, we systematically assess the performance of sin…
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Quantifying spin contamination in algebraic diagrammatic construction theory of electronic excitations
Terrence L. Stahl, Alexander Yu. Sokolov
Algebraic diagrammatic construction (ADC) is a computationally efficient approach for simulating excited electronic states, absorption spectra, and electron correlation. Due to the…
Quantifying and reducing spin contamination in algebraic diagrammatic construction theory of charged excitations
Terrence L. Stahl, Samragni Banerjee, Alexander Yu. Sokolov
Algebraic diagrammatic construction (ADC) theory is a computationally efficient and accurate approach for simulating electronic excitations in chemical systems. However, for the si…