Zobrazeno 1 - 10
of 546
pro vyhledávání: '"Nieminen, Risto M."'
Publikováno v:
Journal of Chemical Theory and Computation 13, 4779 (2017)
The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT approaches base
Externí odkaz:
http://arxiv.org/abs/1703.02824
Publikováno v:
J. Chem. Phys. 142, 094114 (2015)
We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanopartic
Externí odkaz:
http://arxiv.org/abs/1509.01146
Publikováno v:
Phys. Rev. Lett. 115, 236804 (2015)
Quantum aspects, such as electron tunneling between closely separated metallic nanoparticles, are crucial for understanding the plasmonic response of nanoscale systems. We explore quantum effects on the response of the conductively coupled metallic n
Externí odkaz:
http://arxiv.org/abs/1509.01140
Effective and fast convergence toward an equilibrium state for long-chain polymer melts is realized by a hybrid method coupling molecular dynamics and the elastic continuum. The required simulation time to achieve the equilibrium state is reduced dra
Externí odkaz:
http://arxiv.org/abs/1205.6582
Publikováno v:
Physical Review B (2012)
In this work, we analyze the Born, Bogoliubov, Green, Kirkwood and Yvon (BBGKY) hierarchy of equations for describing the full time-evolution of a many-body fermionic system in terms of its reduced density matrices (at all orders). We provide an exha
Externí odkaz:
http://arxiv.org/abs/1204.4395
The origin of the very large piezoelectric response observed in the vicinity of the morphotropic phase boundary (MPB) in perovskite lead zirconate titanate and related systems has been under intensive studies. Polarization rotation ideas are frequent
Externí odkaz:
http://arxiv.org/abs/0810.2701
We use first-principles methods to investigate the adsorption of Cu, Pb, Ag, and Mg onto a H-terminated Si surface. We show that Cu and Pb can adsorb strongly while Ag and Mg are fairly inert. In addition, two types of adsorption states are seen to e
Externí odkaz:
http://arxiv.org/abs/0807.1611
The phase transition behaviour of PbTiO3 and BaTiO3 under (111) epitaxial strain is investigated using density-functional theory calculations. From tensile strains of +0.015 to compressive strains of -0.015, PbTiO3 undergoes phase transitions from C2
Externí odkaz:
http://arxiv.org/abs/0806.0522
Publikováno v:
Phys. Rev. B 77 121404(R) (2008); Phys. Rev. B 77(24) Erratum (2008)
Two different adsorption configurations of benzene on the Si(001)-(2x1) surface, the tight-bridge and butterfly structures, were studied using density functional theory. Several exchange and correlation functionals were used, including the recently d
Externí odkaz:
http://arxiv.org/abs/0803.2818
The structural properties of L-alanine amino acid in aqueous solution and in crystalline phase have been studied by means of density-functional electronic-structure and molecular dynamics simulations. The solvated zwitterionic structure of L-alanine
Externí odkaz:
http://arxiv.org/abs/0704.2700