Zobrazeno 1 - 10
of 182
pro vyhledávání: '"Dunlap, Brett I."'
The aqueous proton displays an anomalously large diffusion coefficient that is up to 7 times that of similarly sized cations. There is general consensus that the proton achieves its high diffusion through the Grotthuss mechanism, whereby protons hop
Externí odkaz:
http://arxiv.org/abs/1803.04735
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
The sum-over-states (SOS) polarizabilities are calculated within the approximate independent electron theories such as the Hartree-Fock approximation and density functional models using the eigenvalues and orbitals obtained from the self-consistent s
Externí odkaz:
http://arxiv.org/abs/cond-mat/0701466
Molecular dipole moments of analytic density-functional theory are investigated. The effect of element-dependent exchange potentials on these moments are examined by comparison with conventional quantum-chemical methods and experiment for the subset
Externí odkaz:
http://arxiv.org/abs/cond-mat/0612307
Autor:
Zope, Rajendra R., Dunlap, Brett I.
Fullerene like cages and naonotubes of carbon and other inorganic materials are currently under intense study due to their possible technological applications. First principle simulations of these materials are computationally challenging due to larg
Externí odkaz:
http://arxiv.org/abs/cond-mat/0610060
Autor:
Dunlap, Brett I., Zope, Rajendra. R.
Publikováno v:
Chemical Physics Letters 422, 451 (2006)
Geometry optimization is efficient using generalized Gaunt coefficients, which significantly limit the amount of cross differentiation for multi-center integrals of high-angular-momentum solid-harmonic basis sets. We parameterize the fully analytic f
Externí odkaz:
http://arxiv.org/abs/cond-mat/0603225