38 citations · 58 across the 9 of their papers we have counts for
9 papers
Efficient algorithm for generating Pauli coordinates for an arbitrary linear operator
Daniel Gunlycke, Mark C. Palenik, Alex R. Emmert +1
Several linear algebra routines for quantum computing use a basis of tensor products of identity and Pauli operators to describe linear operators, and obtaining the coordinates for…
Initial estimate for minimum energy pathways and transition states using velocities in internal coordinates
Mark C Palenik
Many algorithms for finding reaction pathways require an initial estimate of the minimum energy path (MEP). Most estimation methods use a variational approach and thus must be seed…
General degeneracy in density functional perturbation theory
Mark C. Palenik, Brett I. Dunlap
Degenerate perturbation theory from quantum mechanics is inadequate in density functional theory (DFT) because of nonlinearity in the Kohn-Sham potential. Herein, we develop the fu…
Degenerate Density Perturbation Theory
Mark C. Palenik, Brett I. Dunlap
Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the…
Energy Continuity in Degenerate Density Functional Perturbation Theory
Mark C. Palenik, Brett I. Dunlap
Fractional occupation numbers can produce open-shell degeneracy in density functional theory. We develop the corresponding perturbation theory by requiring that a differentiable ma…
Variationally fitting the total electron-electron interaction
Brett I Dunlap, Mark C Palenik
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular,…
The Variationally Fitted Electron-Electron Potential
Brett I Dunlap, Mark C Palenik
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire…
Rapid Evolution of the Photosystem II Electronic Structure during Water Splitting
Katherine M. Davis, Brendan T. Sullivan, Mark Palenik +7
Photosynthetic water oxidation is a fundamental process that sustains the biosphere. A MnCa cluster embedded in the photosystem II protein environment is responsible for the…
Quantum Mechanics from Newton's Second Law and the Canonical Commutation Relation [X,P]=i
Mark C. Palenik
Despite the fact that it has been known since the time of Heisenberg that quantum operators obey a quantum version of Newton's laws, students are often told that derivations of qua…