Results 1 to 10 of about 124,218 (159)

Solitons in Nuclear Time-Dependent Density Functional Theory [PDF]

Frontiers in Physics, 2020
The soliton existence in sub-atomic many-nucleon systems will be discussed. In many nucleon dynamics represented by the nuclear time-dependent density functional formalism, much attention is paid to energy and mass dependence of the soliton existence. In
Yoritaka Iwata
doaj   +3 more sources

Computational complexity of time-dependent density functional theory

New Journal of Physics, 2014
Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious
J D Whitfield, M-H Yung, D G Tempel, S Boixo, A Aspuru-Guzik   +4 more
doaj   +8 more sources

Substituent Effects on the Solubility and Electronic Properties of the Cyanine Dye Cy5: Density Functional and Time-Dependent Density Functional Theory Calculations [PDF]

Molecules, 2021
The aggregation ability and exciton dynamics of dyes are largely affected by properties of the dye monomers. To facilitate aggregation and improve excitonic function, dyes can be engineered with substituents to exhibit optimal key properties, such as ...
Austin Biaggne, William B. Knowlton, Bernard Yurke, Jeunghoon Lee, Lan Li   +4 more
doaj   +2 more sources

Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response properties [PDF]

npj Computational Materials
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the most accurate
Zhandos A. Moldabekov, Sebastian Schwalbe, Uwe Hernandez Acosta, Thomas Gawne, Jan Vorberger, Michele Pavanello, Tobias Dornheim   +6 more
doaj   +2 more sources

High-harmonic spectroscopy of transient two-center interference calculated with time-dependent density-functional theory [PDF]

Structural Dynamics, 2019
We demonstrate high-harmonic spectroscopy in many-electron molecules using time-dependent density-functional theory. We show that a weak attosecond-pulse-train ionization seed that is properly synchronized with the strong driving mid-infrared laser field
François Mauger, Paul M. Abanador, Timothy D. Scarborough, Timothy T. Gorman, Pierre Agostini, Louis F. DiMauro, Kenneth Lopata, Kenneth J. Schafer, Mette B. Gaarde   +8 more
doaj   +2 more sources

Detection of Phenylalanine by Iridium Nanoclusters Using Time-Dependent Density Functional Theory Calculations [PDF]

ACS Omega
Neelam Agrawal, Ashok Singh Bahota, Areeba Khan, Rajni Chaudhary, Keshav Kumar Singh, Poonam Tandon   +5 more
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Structures, Energetics, and Spectra of (NH) and (OH) Tautomers of 2‑(2-Hydroxyphenyl)-1-azaazulene: A Density Functional Theory/Time-Dependent Density Functional Theory Study [PDF]

ACS Omega, 2022
Asmaa B. El-Meligy, Safinaz H. El-Demerdash, Mohamed A. Abdel-Rahman, Mohamed A. M. Mahmoud, Tetsuya Taketsugu, Ahmed M. El-Nahas   +5 more
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Time-dependent density-functional theory [PDF]

Physical Chemistry Chemical Physics, 2009
Editorial.-- El pdf es la versión post-print.
Rubio, Angel, Marques, Miguel A. L.
openaire   +3 more sources

Computational Study of Photodegradation Process and Conversion Products of the Antidepressant Citalopram in Water

Molecules, 2023
Citalopram (CIT) is a commonly prescribed medication for depression. However, the photodegradation mechanism of CIT has not yet been fully analyzed. Therefore, the photodegradation process of CIT in water is studied by density functional theory and time ...
Yifan Shen, Se Wang, Ying Lu, Kai Chen, Li Luo, Ce Hao   +5 more
doaj   +1 more source

Excitations in Time-Dependent Density-Functional Theory [PDF]

Physical Review Letters, 2003
4 pages, 1 ...
Appel, H., Gross, E. K. U., Burke, K.
openaire   +3 more sources