Double excitations within time-dependent density functional theory linear response.
about
The photochemistry of transition metal complexes using density functional theoryObtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search.Describing static correlation in bond dissociation by Kohn-Sham density functional theory.Probing electron correlations in molecules by two-dimensional coherent optical spectroscopyOn the photophysics of all-trans polyenes: hexatriene versus octatetraene.Theoretical predictions of red and near-infrared strongly emitting X-annulated rylenesExcited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units.Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation.Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations.Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds.Insights into colour-tuning of chlorophyll optical response in green plants.Proton-Coupled Electron Transfer: Moving Together and Charging ForwardCore and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory.Double-core excitations in formamide can be probed by X-ray double-quantum-coherence spectroscopy.First-principles simulation of amide and aromatic side chain ultraviolet spectroscopy of a cyclic dipeptide.Nature of ground and electronic excited states of higher acenes.Quantum chemical description of absorption properties and excited-state processes in photosynthetic systems.Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.Ab initio non-adiabatic molecular dynamics.25th anniversary article: Design of polymethine dyes for all-optical switching applications: guidance from theoretical and computational studies.Two-electron Rabi oscillations in real-time time-dependent density-functional theory.Time-dependent density functional theory: past, present, and future.Electronic spectra from TDDFT and machine learning in chemical space.Polarizable embedding with a multiconfiguration short-range density functional theory linear response method.Open-shell localized Hartree-Fock method based on the generalized adiabatic connection Kohn-Sham formalism for a self-consistent treatment of excited states.Assignment of near-edge x-ray absorption fine structure spectra of metalloporphyrins by means of time-dependent density-functional calculations.Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation.The electronic structure of the triiodide ion from relativistic correlated calculations: a comparison of different methodologies.Double excitations from modified Hartree Fock subsequent minimization scheme.Oscillator strengths of electronic excitations with response theory using phase including natural orbital functionals.Multi-configuration time-dependent density-functional theory based on range separation.Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation.Propagator corrections to adiabatic time-dependent density-functional theory linear response theory.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.Non-orthogonal configuration interaction for the calculation of multielectron excited states.Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry.Excitations and benchmark ensemble density functional theory for two electrons.Perspective on density functional theory.First-order derivative couplings between excited states from adiabatic TDDFT response theory.Probing interactions between core-electron transitions by ultrafast two-dimensional x-ray coherent correlation spectroscopy.
P2860
Q27006563-5076A725-D07D-49E8-B017-42FE78EB596EQ30929719-9EC66438-206E-41F9-AFBD-D71A2E8CDA83Q31160613-19B353A2-7855-442C-8153-CE0D4305AABCQ33980133-B424792B-05B3-465A-A7A4-F7A7DFDC9082Q34488466-091822FE-F9DB-491D-A396-B7F183053556Q34764710-27219F7D-68B4-4712-913D-5B713F24E1EAQ35043667-8C607364-D065-4176-A8A4-164AE2DD5492Q35437999-FDA9E29F-2774-44DA-BD86-51F55D1235B2Q35633032-0C396E9D-F6A2-4D37-A4EA-545625E9D2CBQ36136537-82414B14-503A-41C0-A770-CBBC5E90849DQ36137587-791126CC-9CB8-481D-9CC0-37CAFA34D8EFQ36147890-EE2BC88F-57A3-4836-8F2F-F119C37EE865Q36453890-33592B9C-3DA6-4A9E-820F-84F3456E6BE5Q36798023-83804371-7312-43A1-A73C-E30DBEBB5DB4Q36994083-D0D2754F-EA9A-4076-BE72-649251D707C4Q37258675-51C28089-19F6-40C1-ADEE-5FDA2B4525DBQ37979727-659BC23C-E8BF-4FA8-AFA9-0920FA8732F8Q38102651-4E6065B7-6497-40C9-91B8-1A174FA01D5BQ38143635-112A05F3-0D52-41B6-BE56-15E95CE55C3AQ38168498-81EB5701-1A8E-4F56-A78C-D72975010957Q38268386-2EB17588-A2E4-431C-A270-BCDD6F152D9EQ40394359-CDF7094D-1ADB-4B2B-97AA-A19BFE637DA9Q40586011-8F4B795B-0365-435D-8A99-42F7B0B8B8C2Q41184029-C9A6A621-635B-4461-B20B-503A22B0F4A8Q42663027-54AD1450-42D7-467D-8B36-02C14901E902Q42671925-FFDA5021-C991-4817-8715-BD7DF80C07D8Q43655666-5BBE7DCB-1702-45B9-9004-595787D3E094Q43898318-4F01C59E-7538-4655-9B83-3DF6A3BE7319Q44302263-4427029D-3CEB-463D-89A4-EE56971A9BFAQ44804329-64ACCAA4-14E1-4C6A-9B16-F53C329063D7Q44840664-BB580780-409A-43AE-9BAE-28F06A814764Q45045805-70D2B3AD-0ACA-40A5-9F58-77B39134309CQ45289618-4CEA348F-AC40-449C-957B-35C423308B56Q45342968-2C83DD9C-5B15-46BA-A7A9-CCEC9930D3A1Q46182419-476EEBD8-E7DD-4ED2-B40D-332DF4CDD11EQ46221693-0482DF2B-6FCF-4321-8740-16097096FE85Q46261754-57EB20F7-522B-4FA1-9685-1E345EE0E08FQ46493223-41C1F999-A65B-4866-B116-569C362364E2Q46556815-511512F1-3D23-4068-A877-D1B93694005DQ46557509-FADA5A66-8B65-40E1-A7F3-BF74A1CC6873
P2860
Double excitations within time-dependent density functional theory linear response.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
@zh-hant
name
Double excitations within time-dependent density functional theory linear response.
@en
Double excitations within time-dependent density functional theory linear response.
@nl
type
label
Double excitations within time-dependent density functional theory linear response.
@en
Double excitations within time-dependent density functional theory linear response.
@nl
prefLabel
Double excitations within time-dependent density functional theory linear response.
@en
Double excitations within time-dependent density functional theory linear response.
@nl
P2093
P2860
P356
P1476
Double excitations within time-dependent density functional theory linear response.
@en
P2093
Kieron Burke
Neepa T Maitra
Robert J Cave
P2860
P304
P356
10.1063/1.1651060
P407
P577
2004-04-01T00:00:00Z