Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26499
Abstract: Excited state properties are difficult to trace back to the common molecular orbital picture when the excited state wavefunction is a linear combination of two or more Slater determinants. Here, a theoretical methodology is introduced… read more here.
Keywords: state; excited state; state properties; algebraic diagrammatic ... See more keywords
Accurate Spectral Properties within Double-Hybrid Density Functional Theory: A Spin-Scaled Range-Separated Second-Order Algebraic-Diagrammatic Construction-Based Approach
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c01100
Abstract: Our second-order algebraic-diagrammatic construction [ADC(2)]-based double-hybrid (DH) ansatz (J. Chem. Theory Comput.2019, 15, 4440. DOI: 10.1021/acs.jctc.9b00391) is combined with range-separation techniques. In the present scheme, both the exchange and the correlation contributions are range-separated, while… read more here.
Keywords: theory; order algebraic; algebraic diagrammatic; range ... See more keywords
Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00461
Abstract: Implementation, benchmarking, and representative applications of the new FDE-ADC(3) method for describing environmental effects on excited states as a combination of frozen density embedding (FDE) and the algebraic-diagrammatic construction scheme for the polarization propagator of… read more here.
Keywords: scheme polarization; construction scheme; density embedding; algebraic diagrammatic ... See more keywords
Combined density functional and algebraic-diagrammatic construction approach for accurate excitation energies and transition moments.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00391
Abstract: A composite of the time-dependent density functional theory (TDDFT) and the second-order algebraic-diagrammatic construction [ADC(2)] approach is presented for the efficient calculation of spectral properties of molecules. Our method can be regarded as a new… read more here.
Keywords: density functional; combined density; algebraic diagrammatic; approach ... See more keywords