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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…
Young frames for quantum chemistry
Sahil Gulania, James Daniel Whitfield
Quantum chemistry often considers atoms and molecules with non-zero spin. In such cases, the need for proper spin functions results in the theory of configuration state functions.…
Basis set convergence of Wilson basis functions for electronic structure
James Brown, James D. Whitfield
There are many ways to numerically represent of chemical systems in order to compute their electronic structure. Basis functions may be localized in real-space (atomic orbitals), i…
Explicit solver for the electronic V-representation problem
J. D. Whitfield
One route to numerically propagating quantum systems is time dependent density functional theory (TDDFT). The application of TDDFT to a particular system's time evolution is predic…
Computational Complexity in Electronic Structure
James D. Whitfield, Peter J. Love, Alan Aspuru-Guzik
In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer sci…