Harnessing molecular excited states with Lanczos chains

2010-02-24
Baroni, Stefano
Gebauer, Ralph
Malcıoğlu, Osman Barış
Saad, Yousef
Umari, Paolo
Xian, Jiawei
Show full item record
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
129
views
0
downloads
The recursion method of Haydock, Heine and Kelly is a powerful tool for calculating diagonal matrix elements of the resolvent of quantum-mechanical Hamiltonian operators by elegantly expressing them in terms of continued fractions. In this paper we extend the recursion method to off-diagonal matrix elements of general (possibly non-Hermitian) operators and apply it to the simulation of molecular optical absorption and photoemission spectra within time-dependent density-functional and many-body perturbation theories, respectively. This method is demonstrated with a couple of applications to the optical absorption and photoemission spectra of the caffeine molecule.
General Materials Science, Condensed Matter Physics
https://hdl.handle.net/11511/42364
JOURNAL OF PHYSICS-CONDENSED MATTER
Department of Physics, Article

Suggestions

Mixed-mode fracture analysis of functionally graded materials under thermal stresses: A new approach using J(k)-integral
Dağ, Serkan (Informa UK Limited, 2007-03-01)
A new computational method based on the J(k)-integral is developed in order to calculate crack tip parameters for functionally graded materials (FGMs) that are subjected to mixed-mode thermal loading. By using the constitutive relations of plane thermoelasticity, J(k)-integral is modified and reduced to a domain independent form that contains area and line integrals. Temperature fields in FGMs and the components of the J(k)-integral are computed by means of the finite element method. In both thermal and mec...
ELECTRONIC-ENERGY CALCULATION OF C-60 CLUSTERS
Katırcıoğlu, Şenay; HALICIOGLU, T (Elsevier BV, 1993-04-01)
The ground-state total electronic energy of the Buckminsterfullerene (BF) and truncated dodecahedron (TD) models of C60 has been calculated using the empirical tight-binding (ETB) method. it was found that the BF model was energetically more stable than the TD model Of C60.
Pnma metal hydride system LiBH: a superior topological semimetal with the coexistence of twofold and quadruple degenerate topological nodal lines
Zhou, Feng; Ding, Guangqian; Cheng, Zhenxiang; Surucu, Gokhan; Chen, Hong; Wang, Xiaotian (IOP Publishing, 2020-08-01)
To date, a handful of topological semimetals (TMs) with multiple types of topological nodal line (TNL) states have been theoretically predicted in novel materials. However, their TNLs are often affected by many factors, such as spin-orbit coupling (SOC) effect, strain, and the extraneous bands near the band crossing points, and therefore, the TNL states cannot be easily verified by experiments. Here, by using first-principles calculations, we report that the Pnma LiBH is a potential TM with twofold and quad...
Stress resultants plasticity with general closest point projection
Sarıtaş, Afşin (Elsevier BV, 2011-03-01)
In this paper, general closest point projection algorithm is derived for the elastoplastic behavior of a cross-section of a beam finite element. For given section deformations, the section forces (stress resultants) and the section tangent stiffness matrix are obtained as the response for the cross-section. Backward Euler time integration rule is used for the solution of the nonlinear evolution equations. The solution yields the general closest projection algorithm for stress resultants plasticity model. Al...
Temperature dependence of magnetic and thermal properties of chiral HyFe and HyMn close to phase transitions by using the Landau mean field model
Tari, Ozlem; Yurtseven, Hasan Hamit (Elsevier BV, 2019-04-15)
Magnetic and thermal properties of chiral metal formate frameworks (MOFs) of NH2NH3M(HCOO)(3), M = Fe, Mn, namely, HyFe and HyMn are investigated close to phase transitions by using Landau phenomenological model. By expanding the free energy in terms of the order parameter, for magnetic properties the temperature dependence of magnetization and inverse magnetic susceptibility, and for thermal properties the heat capacity and entropy are calculated for chiral HyFe and HyMn close to phase transitions using th...
Citation Formats
S. Baroni, R. Gebauer, O. B. Malcıoğlu, Y. Saad, P. Umari, and J. Xian, “Harnessing molecular excited states with Lanczos chains,” JOURNAL OF PHYSICS-CONDENSED MATTER, pp. 0–0, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/42364.
METU IIS - Integrated Information Service open@metu.edu.tr