Zobrazeno 1 - 10
of 60
pro vyhledávání: '"Palenik, Mark"'
Autor:
Hangarter, Carlos M., Dyatkin, Boris, Laskoski, Matthew, Palenik, Mark C., Miller, Joel B., Tyagi, Madhusudan, Klug, Christopher A.
Publikováno v:
In Journal of Energy Storage 1 June 2024 89
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 any given linear operator from its matrix representation requires a b
Externí odkaz:
http://arxiv.org/abs/2011.08942
Autor:
Palenik, Mark C
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 seeded from an even simpler path, such as one generated by Cartesian inter
Externí odkaz:
http://arxiv.org/abs/2002.01976
Autor:
Palenik, Mark C., Dunlap, Brett I.
Publikováno v:
Phys. Rev. B 96, 045109 (2017)
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 fully general perturbation theory for open-shell, degenerate systems in
Externí odkaz:
http://arxiv.org/abs/1610.06133
Autor:
Palenik, Mark C., Dunlap, Brett I.
Fractional occupation numbers can produce open-shell degeneracy in density functional theory. We develop the corresponding perturbation theory by requiring that a differentiable map connects the initial and perturbed states. The degenerate state conn
Externí odkaz:
http://arxiv.org/abs/1607.06404
Autor:
Palenik, Mark C., Dunlap, Brett I.
Publikováno v:
Phys. Rev. B 94, 115108, 2016
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 corresponding perturbation theory and apply it to a system of $N_d$ de
Externí odkaz:
http://arxiv.org/abs/1607.05711
Autor:
Dunlap, Brett I, Palenik, Mark C
Publikováno v:
Phys. Rev. B 93, 195162 (2016)
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, is that a variational principle connects the EE to a potential. Densit
Externí odkaz:
http://arxiv.org/abs/1604.00218
Autor:
Dunlap, Brett I, Palenik, Mark C
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 electron-electron (EE) interaction energy. The charge distributions in
Externí odkaz:
http://arxiv.org/abs/1511.02253
Autor:
Davis, Katherine M., Sullivan, Brendan T., Palenik, Mark, Yan, Lifen, Purohit, Vatsal, Robison, Gregory, Kosheleva, Irina, Henning, Robert W., Seidler, Gerald T., Pushkar, Yulia
Publikováno v:
Phys. Rev. X 8, 041014 (2018)
Photosynthetic water oxidation is a fundamental process that sustains the biosphere. A Mn$_{4}$Ca cluster embedded in the photosystem II protein environment is responsible for the production of atmospheric oxygen. Here, time-resolved x-ray emission s
Externí odkaz:
http://arxiv.org/abs/1506.08862