Search results for "funktio"

Density functional theory description of random Cu-Au alloys

2019

Density functional alloy theory is used to accurately describe the three core effects controlling the thermodynamics of random Cu-Au alloys. These three core effects are exchange correlation (XC), local lattice relaxations (LLRs), and short-range order (SRO). Within the real-space grid-based projector augmented-wave (GPAW) method based on density functional theory (DFT), we adopt the quasinonuniform XC approximation (QNA), and take into account the LLR and the SRO effects. Our approach allows us to study the importance of all three core effects in a unified way within one DFT code. The results demonstrate the importance of the LLR term and show that going from the classical gradient level a…

Solvent directs the dimensionality of Cu-dicyanoimidazoles

2022

In this paper, we report one-pot reactions of the same reactants 4,5-dicyanoimidazole and CuI in different solvents. In pure MeCN, the reaction resulted in previously reported MOF structure [Cu(4,5-dicyanoimidazole)]n.(MeCN)0.5n (1). On the other hand, when MeCN/MeOH solvent mixture was used, a new coordination polymer [Cu(4,5-dicyanoimidazole)(MeCN)(CuI)]n (2) was formed. The crystallization yielded very different structures as determined by X-ray crystallography. In 1, the solvent molecule acetonitrile occupies the MOF pores via weak interactions, but in 2 it is coordinated to the metal center. Computational DFT calculations and topological charge density analysis were utilized to explore…

Elinaikamallit gerontologisessa tutkimuksessa : alkoholin käytön ja tupakoinnin vaikutus elinaikaan

1998

Designing Dissensual Common Sense: Critical Art, Architecture, and Design in Jacques Rancière’s Political Thought

2021

How can design be socially engaged and politically efficient, as proposed by discourses labeled as critical design? This article introduces a conceptualization and historiography of politically charged design discourse based on philosopher Jacques Rancière’s work on the intersections of politics, aesthetics, and critical artistic practices. By focusing especially on Rancière’s reading of the genealogy of design from Ruskin to constructivism and the Bauhaus, the article aims to show that there is an important connection between design and politics present in Rancière’s thought. Rather than solely revealing the oppressive dimension embedded in designed forms, for Rancière, design is itself a …

Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling

2021

Strong light-matter interactions facilitate not only emerging applications in quantum and non-linear optics but also modifications of materials properties. In particular the latter possibility has spurred the development of advanced theoretical techniques that can accurately capture both quantum optical and quantum chemical degrees of freedom. These methods are, however, computationally very demanding, which limits their application range. Here, we demonstrate that the optical spectra of nanoparticle-molecule assemblies, including strong coupling effects, can be predicted with good accuracy using a subsystem approach, in which the response functions of the different units are coupled only a…

Response calculations based on an independent particle system with the exact one-particle density matrix: Excitation energies

2012

Adiabatic response time-dependent density functional theory (TDDFT) suffers from the restriction to basically an occupied → virtual single excitation formulation. Adiabatic time-dependent density matrix functional theory allows to break away from this restriction. Problematic excitations for TDDFT, viz. bonding-antibonding, double, charge transfer, and higher excitations, are calculated along the bond-dissociation coordinate of the prototype molecules H2 and HeH+ using the recently developed adiabatic linear response phase-including (PI) natural orbital theory (PINO). The possibility to systematically increase the scope of the calculation from excitations out of (strongly) occupied into wea…

Oscillator Strengths of Electronic Excitations with Response Theory using Phase Including Natural Orbital Functionals

2013

The key characteristics of electronic excitations of many-electron systems, the excitation energies ωα and the oscillator strengths fα, can be obtained from linear response theory. In one-electron models and within the adiabatic approximation, the zeros of the inverse response matrix, which occur at the excitation energies, can be obtained from a simple diagonalization. Particular cases are the eigenvalue equations of time-dependent density functional theory (TDDFT), time-dependent density matrix functional theory, and the recently developed phase-including natural orbital (PINO) functional theory. In this paper, an expression for the oscillator strengths fα of the electronic excitations is…

Radó-Kneser-Choquet Theorem for simply connected domains (p-harmonic setting)

2018

A remarkable result known as Rad´o-Kneser-Choquet theorem asserts that the harmonic extension of a homeomorphism of the boundary of a Jordan domain ⌦ ⇢ R2 onto the boundary of a convex domain Q ⇢ R2 takes ⌦ di↵eomorphically onto Q . Numerous extensions of this result for linear and nonlinear elliptic PDEs are known, but only when ⌦ is a Jordan domain or, if not, under additional assumptions on the boundary map. On the other hand, the newly developed theory of Sobolev mappings between Euclidean domains and Riemannian manifolds demands to extend this theorem to the setting on simply connected domains. This is the primary goal of our article. The class of the p -harmonic equations is wide enou…

Binding energies and pairing gaps in semi-magic nuclei obtained using new regularized higher-order EDF generators

2016

We present results of the Hartree-Fock-Bogolyubov calculations performed using nuclear energy density functionals based on regularized functional generators at next-to-leading and next-to-next-to-leading order. We discuss properties of binding energies and pairing gaps determined in semi-magic spherical nuclei. The results are compared with benchmark calculations performed for the functional generator SLyMR0 and functional UNEDF0.

Maximal function estimates and self-improvement results for Poincaré inequalities

2018

Our main result is an estimate for a sharp maximal function, which implies a Keith–Zhong type self-improvement property of Poincaré inequalities related to differentiable structures on metric measure spaces. As an application, we give structure independent representation for Sobolev norms and universality results for Sobolev spaces. peerReviewed