Gradient search method for orbital-dependent density-functional calculations

R. A. Hyman; M. D. Stiles; A. Zangwill

doi:10.1103/physrevb.62.15521

Gradient search method for orbital-dependent density-functional calculations

Physical Review B ◽

10.1103/physrevb.62.15521 ◽

2000 ◽

Vol 62 (23) ◽

pp. 15521-15526 ◽

Cited By ~ 7

Author(s):

R. A. Hyman ◽

M. D. Stiles ◽

A. Zangwill

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Search Method ◽

Gradient Search ◽

Gradient Search Method ◽

Dependent Density

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Time-dependent density functional calculations of the Q-like bands of phenylene-linked free-base and zinc porphyrin dimers

International Journal of Quantum Chemistry ◽

10.1002/qua.1067 ◽

2001 ◽

Vol 84 (3) ◽

pp. 338-347 ◽

Cited By ~ 11

Author(s):

Yoichi Yamaguchi ◽

Yasunori Yokomichi ◽

Shiyoshi Yokoyama ◽

Shinro Mashiko

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Free Base ◽

Zinc Porphyrin ◽

Porphyrin Dimers ◽

Dependent Density

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Vibronic Structure of the Permanganate Absorption Spectrum from Time-Dependent Density Functional Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp0456990 ◽

2005 ◽

Vol 109 (6) ◽

pp. 1168-1179 ◽

Cited By ~ 53

Author(s):

Johannes Neugebauer ◽

Evert Jan Baerends ◽

Marcel Nooijen

Keyword(s):

Absorption Spectrum ◽

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Vibronic Structure ◽

Dependent Density

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Resonance Raman spectra of uracil based on Kramers–Kronig relations using time-dependent density functional calculations and multireference perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.1697371 ◽

2004 ◽

Vol 120 (24) ◽

pp. 11564-11577 ◽

Cited By ~ 62

Author(s):

Johannes Neugebauer ◽

Bernd A. Hess

Keyword(s):

Perturbation Theory ◽

Raman Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Resonance Raman ◽

Time Dependent ◽

Multireference Perturbation Theory ◽

Resonance Raman Spectra ◽

Dependent Density

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Time-dependent density-functional calculations with asymptotically correct exchange-correlation potentials

Physical Review A ◽

10.1103/physreva.69.052508 ◽

2004 ◽

Vol 69 (5) ◽

Cited By ~ 15

Author(s):

Igor Vasiliev ◽

Richard M. Martin

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Exchange Correlation ◽

Dependent Density

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Time-dependent density functional calculations of fully π-conjugated zinc oligoporphyrins

The Journal of Chemical Physics ◽

10.1063/1.1516808 ◽

2002 ◽

Vol 117 (21) ◽

pp. 9688-9694 ◽

Cited By ~ 35

Author(s):

Yoichi Yamaguchi

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Dependent Density

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Rational design of long-wavelength absorbing and emitting carbostyrils aided by time-dependent density functional calculations

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.12.006 ◽

2015 ◽

Vol 1055 ◽

pp. 25-32 ◽

Cited By ~ 2

Author(s):

Anne-Marie Kelterer ◽

Georg Uray ◽

Walter M.F. Fabian

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Rational Design ◽

Time Dependent ◽

Long Wavelength ◽

Dependent Density

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Time-dependent density-functional calculations for the optical spectra of molecules, clusters, and nanocrystals

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/15/35/201 ◽

2003 ◽

Vol 15 (35) ◽

pp. R1517-R1547 ◽

Cited By ~ 52

Author(s):

James R Chelikowsky ◽

Leeor Kronik ◽

Igor Vasiliev

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Optical Spectra ◽

Time Dependent ◽

Dependent Density

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Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations

The Journal of Chemical Physics ◽

10.1063/1.2135288 ◽

2005 ◽

Vol 123 (21) ◽

pp. 214103 ◽

Cited By ~ 377

Author(s):

Alston J. Misquitta ◽

Rafał Podeszwa ◽

Bogumił Jeziorski ◽

Krzysztof Szalewicz

Keyword(s):

Perturbation Theory ◽

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Intermolecular Potentials ◽

Dependent Density

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Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin

The Journal of Chemical Physics ◽

10.1063/1.479617 ◽

1999 ◽

Vol 111 (6) ◽

pp. 2499-2506 ◽

Cited By ~ 120

Author(s):

S. J. A. van Gisbergen ◽

A. Rosa ◽

G. Ricciardi ◽

E. J. Baerends

Keyword(s):

Absorption Spectrum ◽

Electronic Absorption Spectrum ◽

Electronic Absorption ◽

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Free Base ◽

Dependent Density

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Introducing Color Centers to Silicon Carbide Nanocrystals for In Vivo Biomarker Applications: A First Principles Study

Materials Science Forum ◽

10.4028/www.scientific.net/msf.740-742.641 ◽

2013 ◽

Vol 740-742 ◽

pp. 641-644

Author(s):

Bálint Somogyi ◽

Viktor Zólyomi ◽

Adam Gali

Keyword(s):

Silicon Carbide ◽

First Principles ◽

Density Functional Calculations ◽

Density Functional ◽

Near Infrared ◽

Living Cells ◽

Time Dependent ◽

Color Centers ◽

Dependent Density

Molecule-sized fluorescent emitters are much sought-after to probe biomolecules in living cells. We demonstrate here by time-dependent density functional calculations that the experimentally achievable 1-2 nm sized silicon carbide nanocrystals can emit light in the nearinfrared region after introducing appropriate color centers in them. These near-infrared luminescent silicon carbide nanocrystals may act as ideal fluorophores for in vivo bioimaging.

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