A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics
出版年份 2019 全文链接
标题
A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 150, Issue 10, Pages 104103
出版商
AIP Publishing
发表日期
2019-03-12
DOI
10.1063/1.5061746
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems
- (2018) Magnus W. D. Hanson-Heine et al. MOLECULAR PHYSICS
- Macroscopic dielectric function within time-dependent density functional theory—Real time evolution versus the Casida approach
- (2017) Tobias Sander et al. JOURNAL OF CHEMICAL PHYSICS
- Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red
- (2017) T. J. Zuehlsdorff et al. JOURNAL OF CHEMICAL PHYSICS
- Kohn–Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations
- (2017) Tuomas P. Rossi et al. Journal of Chemical Theory and Computation
- Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians
- (2017) Soumen Ghosh et al. Journal of Chemical Theory and Computation
- Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory
- (2017) David N. Bowman et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Real-time time-dependent electronic structure theory
- (2017) Joshua J. Goings et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
- (2016) Anders S. Christensen et al. CHEMICAL REVIEWS
- Electron dynamics with real-time time-dependent density functional theory
- (2016) Makenzie R. Provorse et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Accelerated Broadband Spectra Using Transition Dipole Decomposition and Padé Approximants
- (2016) Adam Bruner et al. Journal of Chemical Theory and Computation
- Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine
- (2016) Sean A. Fischer et al. Journal of Physical Chemistry Letters
- Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States
- (2015) Samat Tussupbayev et al. Journal of Chemical Theory and Computation
- Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation
- (2015) Michal Repisky et al. Journal of Chemical Theory and Computation
- Peak-Shifting in Real-Time Time-Dependent Density Functional Theory
- (2015) Makenzie R. Provorse et al. Journal of Chemical Theory and Computation
- Excited State Absorption from Real-Time Time-Dependent Density Functional Theory
- (2015) Sean A. Fischer et al. Journal of Chemical Theory and Computation
- Modeling laser induced molecule excitation using real-time time-dependent density functional theory: application to 5- and 6-benzyluracil
- (2015) Attila Bende et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix
- (2015) Marius Kadek et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Quantum coherent plasmon in silver nanowires: A real-time TDDFT study
- (2014) Feizhi Ding et al. JOURNAL OF CHEMICAL PHYSICS
- Simulating Pump-Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory
- (2013) Umberto De Giovannini et al. CHEMPHYSCHEM
- Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative
- (2013) Craig T. Chapman et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Simulating the optical properties of CdSe clusters using the RT-TDDFT approach
- (2013) Roger Nadler et al. THEORETICAL CHEMISTRY ACCOUNTS
- Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
- (2012) Trygve Helgaker et al. CHEMICAL REVIEWS
- Self-interaction correction in a real-time Kohn-Sham scheme: Access to difficult excitations in time-dependent density functional theory
- (2012) D. Hofmann et al. JOURNAL OF CHEMICAL PHYSICS
- Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory
- (2012) Yu Zhang et al. JOURNAL OF CHEMICAL PHYSICS
- Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
- (2012) K. Lopata et al. Journal of Chemical Theory and Computation
- Application of compressed sensing to the simulation of atomic systems
- (2012) X. Andrade et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO
- (2011) K. Lopata et al. Journal of Chemical Theory and Computation
- Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores
- (2011) Kenneth Lopata et al. Journal of Chemical Theory and Computation
- NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
- (2010) M. Valiev et al. COMPUTER PHYSICS COMMUNICATIONS
- A time-dependent semiempirical approach to determining excited states
- (2010) Lizette A. Bartell et al. JOURNAL OF CHEMICAL PHYSICS
- DFT Calculations on Charge-Transfer States of a Carotenoid-Porphyrin-C60Molecular Triad
- (2009) Tunna Baruah et al. Journal of Chemical Theory and Computation
- The influence of initial conditions on charge transfer dynamics
- (2009) Henk Eshuis et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application
- (2008) Tell Tuttle et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Characterizing the functional dynamics of zinc phthalocyanine from femtoseconds to nanoseconds
- (2007) Janne Savolainen et al. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started