Search results for " function"
showing 10 items of 9395 documents
Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function
1994
Coupled cluster singles and doubles linear response (CCLR) calculations have been carried out for excitation energies and dipole transition strengths for the lowest excitations in LiH, CH+, and C4and the results compared with the results from a CI-like approach to equation of motion coupled cluster (EOMCC). The transition strengths are similar in the two approaches for single molecule calculations on small systems. However, the CCLR approach gives size-intensive dipole transition strengths, while title EOMCC formalism does not. Thus, EOMCC calculations can give unphysically dipole transition strengths, e.g., in EOMCC calculations on a sequence of noninteracting LiH systems we obtained a neg…
Electronic structure of the glyoxalbis(2-hydroxyanil) (gha) ligand in [CoIII(gha)(PPh3)2]+: radical vs. non-radical states
2008
The synthesis, structure and spectroscopic properties of a complex salt [CoIII(gha)(PPh3)2][CoIICl3(PPh3)]·C2H5OH (1) are reported; gha = glyoxalbis(2-hydroxyanil). This is the first single crystal X-ray structure of a (gha)2− complex with a transition element. Though the determined bond parameters and UV-Vis spectroscopic data correlate well with a diradical description for the cation in 1, detailed electronic structure calculations using density functional theory confirm that [Co(gha)(PPh3)2]+ can be described as a closed shell singlet species which nevertheless displays an interesting electronic structure with significant electron transfer to the formally unoccupied LUMO of the square pl…
Path-wise versus kinetic modeling for equilibrating non-Langevin jump-type processes
2014
We discuss two independent methods of solution of a master equation whose biased jump transition rates account for long jumps of L\'{e}vy-stable type and nonetheless admit a Boltzmannian (thermal) equilibrium to arise in the large time asymptotics of a probability density function $\rho (x,t)$. Our main goal is to demonstrate a compatibility of a {\it direct} solution method (an explicit, albeit numerically assisted, integration of the master equation) with an {\it indirect} path-wise procedure, recently proposed in [Physica {\bf A 392}, 3485, (2013)] as a valid tool for a dynamical analysis of non-Langevin jump-type processes. The path-wise method heavily relies on an accumulation of large…
Geometry and analysis of Dirichlet forms (II)
2014
Abstract Given a regular, strongly local Dirichlet form E , under assumption that the lower bound of the Ricci curvature of Bakry–Emery, the local doubling and local Poincare inequalities are satisfied, we obtain that: (i) the intrinsic differential and distance structures of E coincide; (ii) the Cheeger energy functional Ch d E is a quadratic norm. This shows that (ii) is necessary for the Riemannian Ricci curvature defined by Ambrosio–Gigli–Savare to be bounded from below. This together with some recent results of Ambrosio–Gigli–Savare yields that the heat flow gives a gradient flow of Boltzman–Shannon entropy under the above assumptions. We also obtain an improvement on Kuwada's duality …
On Boundary Value Problems for ϕ-Laplacian on the Semi-Infinite Interval
2017
The Dirichlet problem and the problem with functional boundary condition for ϕ-Laplacian on the semi-infinite interval are studied as well as solutions between the lower and upper functions.
Minimizing total variation flow
2000
We prove existence and uniqueness of weak solutions for the minimizing total variation flow with initial data in $L^1$. We prove that the length of the level sets of the solution, i.e., the boundaries of the level sets, decreases with time, as one would expect, and the solution converges to the spatial average of the initial datum as $t \to \infty$. We also prove that local maxima strictly decrease with time; in particular, flat zones immediately decrease their level. We display some numerical experiments illustrating these facts.
Weakened acute type condition for tetrahedral triangulations and the discrete maximum principle
2000
We prove that a discrete maximum principle holds for continuous piecewise linear finite element approximations for the Poisson equation with the Dirichlet boundary condition also under a condition of the existence of some obtuse internal angles between faces of terahedra of triangulations of a given space domain. This result represents a weakened form of the acute type condition for the three-dimensional case.
Elliptic equations involving the $1$-Laplacian and a subcritical source term
2017
In this paper we deal with a Dirichlet problem for an elliptic equation involving the $1$-Laplacian operator and a source term. We prove that, when the growth of the source is subcritical, there exist two bounded nontrivial solutions to our problem. Moreover, a Pohozaev type identity is proved, which holds even when the growth is supercritical. We also show explicit examples of our results.
Perron's method for the porous medium equation
2016
O. Perron introduced his celebrated method for the Dirichlet problem for harmonic functions in 1923. The method produces two solution candidates for given boundary values, an upper solution and a lower solution. A central issue is then to determine when the two solutions are actually the same function. The classical result in this direction is Wiener’s resolutivity theorem: the upper and lower solutions coincide for all continuous boundary values. We discuss the resolutivity theorem and the related notions for the porous medium equation ut −∆u = 0
Sur les problèmes d'optimisation structurelle
2000
We discuss existence theorems for shape optimization and material distribution problems. The conditions that we impose on the unknown sets are continuity of the boundary, respectively a certain measurability hypothesis. peerReviewed