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8 papers
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…
Relativistic Core-Valence-Separated Molecular Mean-Field Exact-Two-Component Equation-of-Motion Coupled Cluster Theory: Applications to L-edge X-ray Absorption Spectroscopy
Samragni Banerjee, Run R. Li, Brandon C. Cooper +4
L-edge X-ray absorption spectra for first-row transition metal complexes are obtained from relativistic equation-of-motion singles and doubles coupled-cluster (EOM-CCSD) calculatio…
Algebraic Diagrammatic Construction Theory for Simulating Charged Excited States and Photoelectron Spectra
Samragni Banerjee, Alexander Yu. Sokolov
Charged excitations are electronic transitions that involve a change in the total charge of a molecule or material. Understanding the properties and reactivity of charged species r…
Non-Dyson Algebraic Diagrammatic Construction Theory for Charged Excitations in Solids
Samragni Banerjee, Alexander Yu. Sokolov
We present the first implementation and applications of non-Dyson algebraic diagrammatic construction theory for charged excitations in three-dimensional periodic solids (EA/IP-ADC…
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…
Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs
Samragni Banerjee, Alexander Yu. Sokolov
We present an efficient implementation of the second- and third-order single-reference algebraic diagrammatic construction theory for electron attachment (EA) and ionization (IP) e…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green's function implementation
Samragni Banerjee, Alexander Yu. Sokolov
We present implementation of second- and third-order algebraic diagrammatic construction theory for efficient and accurate computations of molecular electron affinities (EA), ioniz…