Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field

Optical Properties ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT

10.1063/1.3607312 ◽

2011 ◽

Vol 135 (4) ◽

pp. 044118 ◽

Cited By ~ 51

Author(s):

Ke Yang ◽

Roberto Peverati ◽

Donald G. Truhlar ◽

Rosendo Valero

Keyword(s):

Density Functional ◽

Time Dependent ◽

Functional Study ◽

Functional Theory ◽

Density Functional Study ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions

10.1063/1.4826533 ◽

2013 ◽

Vol 139 (18) ◽

pp. 184308 ◽

Cited By ~ 33

Author(s):

Erik Donovan Hedegård ◽

Frank Heiden ◽

Stefan Knecht ◽

Emmanuel Fromager ◽

Hans Jørgen Aagaard Jensen

Keyword(s):

Charge Transfer ◽

Density Functional ◽

Wave Functions ◽

Time Dependent ◽

Functional Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave

A time-dependent density-functional theory and complete active space self-consistent field method study of vibronic absorption and emission spectra of coumarin

10.1063/1.4885845 ◽

2014 ◽

Vol 141 (1) ◽

pp. 014306 ◽

Cited By ~ 5

Author(s):

Junfeng Li ◽

Zilvinas Rinkevicius ◽

Zexing Cao

Keyword(s):

Density Functional ◽

Emission Spectra ◽

Field Method ◽

Time Dependent ◽

Functional Theory ◽

Complete Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters

10.1063/5.0038904 ◽

2021 ◽

Vol 154 (11) ◽

pp. 114102

Author(s):

Esko Makkonen ◽

Tuomas P. Rossi ◽

Ask Hjorth Larsen ◽

Olga Lopez-Acevedo ◽

Patrick Rinke ◽

...

Keyword(s):

Circular Dichroism ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Metal Organic ◽

Circular Dichroïsm ◽

ODE integration schemes for plane-wave real-time time-dependent density functional theory

10.1063/1.5056258 ◽

2019 ◽

Vol 150 (1) ◽

pp. 014101 ◽

Cited By ~ 2

Author(s):

Daniel A. Rehn ◽

Yuan Shen ◽

Marika E. Buchholz ◽

Madan Dubey ◽

Raju Namburu ◽

...

Keyword(s):

Plane Wave ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Integration Schemes ◽

Optical properties of dye sensitized TiO2 nanowires from time-dependent density functional theory

physica status solidi (RRL) - Rapid Research Letters ◽

10.1002/pssr.201105241 ◽

2011 ◽

Vol 5 (8) ◽

pp. 259-261 ◽

Cited By ~ 3

Author(s):

Dick Hartmann Douma ◽

Ralph Gebauer

Keyword(s):

Optical Properties ◽

Density Functional ◽

Time Dependent ◽

Tio2 Nanowires ◽

Functional Theory ◽

Dye Sensitized ◽

Optical Properties of Silver Nanoshells from Time-Dependent Density Functional Theory Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp5016565 ◽

2014 ◽

Vol 118 (23) ◽

pp. 12450-12458 ◽

Cited By ~ 23

Author(s):

Giovanni Barcaro ◽

Luca Sementa ◽

Alessandro Fortunelli ◽

Mauro Stener

Keyword(s):

Optical Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Silver Nanoshells ◽

Application of Real-time Time-dependent Density Functional Theory with the CVB3LYP Functional to Core Excitations

Chemistry Letters ◽

10.1246/cl.2010.407 ◽

2010 ◽

Vol 39 (4) ◽

pp. 407-409 ◽

Cited By ~ 12

Author(s):

Tomoko Akama ◽

Yutaka Imamura ◽

Hiromi Nakai

Keyword(s):

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Core Excitations ◽

Kohn–Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00589 ◽

2017 ◽

Vol 13 (10) ◽

pp. 4779-4790 ◽

Cited By ~ 35

Author(s):

Tuomas P. Rossi ◽

Mikael Kuisma ◽

Martti J. Puska ◽

Risto M. Nieminen ◽

Paul Erhart

Keyword(s):

Real Time ◽

Density Functional ◽

Time Dependent ◽

Efficient Tool ◽

Functional Theory ◽

Time-Dependent Density Functional Theory Studies of Optical Properties of Au Nanoparticles: Octahedra, Truncated Octahedra, and Icosahedra

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b05978 ◽

2015 ◽

Vol 119 (40) ◽

pp. 23127-23137 ◽

Cited By ~ 16

Author(s):

Gyun-Tack Bae ◽

Christine M. Aikens

Keyword(s):

Optical Properties ◽

Density Functional ◽

Au Nanoparticles ◽

Time Dependent ◽

Functional Theory ◽