Open-boundary cluster model implemented in first-principles calculations for electronic excited states of an adsorbate-surface system

Tomokazu Yasuike; Katsuyuki Nobusada

doi:10.1103/physrevb.84.245408

Open-boundary cluster model implemented in first-principles calculations for electronic excited states of an adsorbate-surface system

Physical Review B ◽

10.1103/physrevb.84.245408 ◽

2011 ◽

Vol 84 (24) ◽

Cited By ~ 3

Author(s):

Tomokazu Yasuike ◽

Katsuyuki Nobusada

Keyword(s):

Excited States ◽

First Principles ◽

Cluster Model ◽

Open Boundary ◽

First Principles Calculations ◽

Electronic Excited States ◽

Surface System

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Electronic Excited States in Amorphous MEH-PPV Polymers from Large-Scale First Principles Calculations

Journal of Chemical Theory and Computation ◽

10.1021/ct4010799 ◽

2014 ◽

Vol 10 (3) ◽

pp. 1272-1282 ◽

Cited By ~ 23

Author(s):

Haibo Ma ◽

Ting Qin ◽

Alessandro Troisi

Keyword(s):

Excited States ◽

First Principles ◽

Large Scale ◽

First Principles Calculations ◽

Electronic Excited States

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First-principles Green's Function Study on Electronic Excited States of Molecules

Journal of Physics Conference Series ◽

10.1088/1742-6596/29/1/006 ◽

2006 ◽

Vol 29 ◽

pp. 39-44 ◽

Cited By ~ 1

Author(s):

Kaoru Ohno ◽

Soh Ishii ◽

Yoshifumi Noguchi

Keyword(s):

Green’S Function ◽

Excited States ◽

Green's Function ◽

First Principles ◽

Electronic Excited States ◽

Function Study

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First-Principles Calculations Involving Two-Particle Excited States of Atoms and Molecules Using T-Matrix Theory

Nano- and Micromaterials - Advances in Materials Research ◽

10.1007/978-3-540-74557-0_7 ◽

2008 ◽

pp. 189-217

Author(s):

Y. Noguchi ◽

S. Ishii ◽

K. Ohno

Keyword(s):

Excited States ◽

First Principles ◽

Matrix Theory ◽

First Principles Calculations ◽

Atoms And Molecules ◽

T Matrix

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All-Electron First Principles Calculations of the Ground and Some Low-Lying Excited States of BaI

The Journal of Physical Chemistry A ◽

10.1021/jp0745788 ◽

2007 ◽

Vol 111 (39) ◽

pp. 10002-10009 ◽

Cited By ~ 4

Author(s):

Evangelos Miliordos ◽

Aristotle Papakondylis ◽

Athanasios A. Tsekouras ◽

Aristides Mavridis

Keyword(s):

Excited States ◽

First Principles ◽

First Principles Calculations

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All-Electron First Principles Calculations of the Ground and Some Low-Lying Excited States of BaI.

ChemInform ◽

10.1002/chin.200750003 ◽

2007 ◽

Vol 38 (50) ◽

Author(s):

Evangelos Miliordos ◽

Aristotle Papakondylis ◽

Athanasios A. Tsekouras ◽

Aristides Mavridis

Keyword(s):

Excited States ◽

First Principles ◽

First Principles Calculations

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Status in Calculating Electronic Excited States in Transition Metal Oxides from First Principles

Topics in Current Chemistry - First Principles Approaches to Spectroscopic Properties of Complex Materials ◽

10.1007/128_2013_503 ◽

2014 ◽

pp. 47-98 ◽

Cited By ~ 12

Author(s):

Leah Isseroff Bendavid ◽

Emily Ann Carter

Keyword(s):

Transition Metal ◽

Metal Oxides ◽

Excited States ◽

Transition Metal Oxides ◽

First Principles ◽

Electronic Excited States

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Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights

Theoretical Chemistry Accounts ◽

10.1007/s00214-016-1866-0 ◽

2016 ◽

Vol 135 (4) ◽

Cited By ~ 13

Author(s):

Thibaud Etienne ◽

Hugo Gattuso ◽

Catherine Michaux ◽

Antonio Monari ◽

Xavier Assfeld ◽

...

Keyword(s):

Excited States ◽

First Principles ◽

First Principles Calculations

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Comment on “Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles”

Physical Review Letters ◽

10.1103/physrevlett.88.209701 ◽

2002 ◽

Vol 88 (20) ◽

Cited By ~ 12

Author(s):

Tomasz A. Wesołowski

Keyword(s):

Excited States ◽

First Principles ◽

Metal Surfaces ◽

Electronic Excited States

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Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles

Physical Review Letters ◽

10.1103/physrevlett.86.5954 ◽

2001 ◽

Vol 86 (26) ◽

pp. 5954-5957 ◽

Cited By ~ 96

Author(s):

Thorsten Klüner ◽

Niranjan Govind ◽

Yan Wang ◽

Emily Carter

Keyword(s):

Excited States ◽

First Principles ◽

Metal Surfaces ◽

Electronic Excited States

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Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2014.52.12.1025 ◽

2014 ◽

Vol 52 (12) ◽

pp. 1025-1029

Author(s):

Min-Wook Oh ◽

Tae-Gu Kang ◽

Byungki Ryu ◽

Ji Eun Lee ◽

Sung-Jae Joo ◽

...

Keyword(s):

Electronic Structure ◽

Absorption Spectra ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2 ◽

X Ray ◽

X Ray Absorption

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