![]() Bannwarth, “ Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB),” J. Grimme, “ A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules,” J. Mäkinen, “ Density-functional tight-binding for beginners,” Comput. VandeVondele, “ cp2k: Atomistic simulations of condensed matter systems,” Wiley Interdiscip. Mitrić, “ DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B),” Comput. Frauenheim, “ DFTB+, a software package for efficient approximate density functional theory based atomistic simulations,” J. Niehaus, “ Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method,” J. Mitrić, “ Long-range correction for tight-binding TD-DFT,” J. Frauenheim, “ Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics,” Eur. Frauenheim, “ Tight-binding approach to time-dependent density-functional response theory,” Phys. Seifert, “ Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties,” Phys. Frauenheim, “ Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme,” Int. Kaschner, “ Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon,” Phys. Thiel, “ Orthogonalization corrections for semiempirical methods,” Theor. Voityuk, “ Extension of MNDO to d Orbitals: Parameters and results for the second-row elements and for the zinc group,” J. Thiel, “ Beyond the MNDO model: Methodical considerations and numerical results,” J. Stewart, “ Optimization of parameters for semiempirical methods I. AM1: A new general purpose quantum mechanical molecular model,” J. Stewart, “ Development and use of quantum mechanical molecular models. Elstner, “ Semiempirical quantum mechanical methods for noncovalent interactions for chemical and biochemical applications,” Chem. Thiel, “ Semiempirical quantum–chemical methods,” Wiley Interdiscip. Frisch, “ Combining quantum mechanics methods with molecular mechanics methods in ONIOM,” J. The calculation of energies, gradients, vibrational frequencies and electric field derivatives,” J. Frisch, “ A new ONIOM implementation in Gaussian98. Neugebauer, “ Subsystem density-functional theory: Subsystem density-functional theory,” Wiley Interdiscip. Li, “ Linear-scaling time-dependent density functional theory based on the idea of “From Fragments to Molecule”,” J. Jacquemin, “ TD-DFT benchmarks: A review,” Int. Huix-Rotllant, “ Progress in time-dependent density-functional theory,” Annu. Casida, “ Time-dependent density functional response theory for molecules,” in Recent Advances in Density Functional Methods ( World Scientific, 1995), pp. The use of our FMO-LC-TDDFTB method will allow for future studies of excitonic dynamics and charge transport to be performed on complex molecular systems consisting of thousands of atoms. Furthermore, the participation ratio of the monomer fragments to the excited states is analyzed by the calculation of natural transition orbital participation numbers, which are verified by the hole and particle density for a chosen pentacene cluster. We demonstrate the applicability of our method by the calculation of the excited state properties of pentacene crystal models consisting of up to 319 molecules. The effective computational scaling of our method has been explored for anthracene clusters and for perylene bisimide aggregates. The comparison of the calculated spectra of an anthracene cluster shows a very good agreement between our method and the LC-TD-DFTB reference. We first evaluate both the accuracy and efficiency of our fragmentation approach for molecular dimers and aggregates by comparing it with the full LC-TD-DFTB method. For this purpose, we combine the long-range corrected tight-binding density functional fragment molecular orbital method (FMO-LC-DFTB) with an excitonic Hamiltonian, which is constructed in the basis of locally excited and charge-transfer configuration state functions calculated for embedded monomers and dimers and accounts explicitly for the electronic coupling between all types of excitons. ![]() Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules.
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |