相关论文: DFT and TDDFT calculation of lead chalcogenide clu…

A series of the cadmium selenide magic size clusters with the cores of Cd$_8$Se$_{13}$ terminated with H- and N-containing ligands are calculated at the DFT level with different functionals and ECP basis sets. The optimum functional was…

Small clusters of the As/Sb-S/Se system that is of importance for simulation of elementary structure units of chalcogenide glasses are calculated using DFT technique. Different structures of As2Xn- and Sb2Xn- (X=S,Se) with proper hydrogen…

We compare the performance of an approach using real frequency dependent polarizability to compute optical absorption spectra to linear-response time-dependent density functional theory (TD-DFT) for small organic dyes, oligomers of…

We have performed systematic large-scale all-electron correlated calculations on boron Bn, aluminum Aln and magnesium Mgn clusters (n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were…

A new method for calculating optical absorption spectra within linear-scaling density-functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of localized orbitals to accurately represent unoccupied Kohn-Sham…

Ab initio calculations of cadmium chalcogenide nanoclusters with terminating groups (H, O, N, and C atoms bound to the surface sulfur) are considered as a simulation for the species produced in typical synthesis of bio-conjugates with…

We present a systematic study of the photo-absorption spectra of various Si$_{n}$H$_{m}$ clusters (n=1-10, m=1-14) using the time-dependent density functional theory (TDDFT). The method uses a real-time, real-space implementation of TDDFT…

Size-selected anionic silicon clusters, Sin- (n=14-20), have been investigated by photoelectron spectroscopy and density functional theory (DFT) calculations. Low-energy structures of the clusters are globally searched for by using a…

A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried out within the framework of density-functional theory (DFT),…

Since perovskite solar cells have attracted a lot of attentions over the past years, the enhancement of their optical absorption and current density are among the basic coming challenges. For this reason, first, we have studied structural…

DFT(B3LYP, B3PW91) level calculations in conjunction with three different of basis sets have been used to investigate the variations in the bond lengths, dipole moment and rotational constants, IR frequencies, IR intensities and rotational…

A recently developed linear-scaling density-functional theory (LS-DFT) formalism is used to calculate optical absorption spectra of hybrids of C60 and the conjugated polymers poly(para-phenylene) (PPP) and poly(para-phenylene vinylene)…

Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…

Photo-active systems are characterized by their capacity of absorbing light energy and transforming it. Usually, more than one chromophore is involved in the light absorption and excitation transport processes in complex systems.…

A structure of germanium selenide glasses is simulated by the featured clusters built from the tetrahedral GeSe4 units up to the clusters with six germanium atoms (Ge6Se16H4 and Ge6Se16H8). Quantum chemical calculations at the DFT level…

We present a comprehensive computational study on the properties of face-centered cubic and hexagonal chalcogenide Ge2Sb2Te5. We calculate the electronic structure using density functional theory (DFT); the obtained density of states (DOS)…

We extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state hybrid DFT (ngH-DFT) to calculate absorption spectra within linear-response time-dependent Generalized Kohn-Sham DFT (LR-GKS-TDDFT), for…

We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…

We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…

Small lanthanide clusters have interesting magnetic properties, but their structures are unknown. We have identified the structures of small terbium cluster cations Tb (n = 5-9) in the gas phase, by analysis of their vibrational spectra.…