相关论文: Ab initio studies of structures and properties of …

Despite recent numerical evidence, one of the fundamental theoretical mysteries of polaritonic chemistry is how and if collective strong coupling can induce local changes of the electronic structure to modify chemical properties. Here we…

We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate…

We studied the structural and the electronic properties of small Mo clusters (n = 2 ~ 8) via projector augmented wave pseudopotential calculations using plane wave basis functions. Our results show that the 4s- and 4p-semicore states play…

We study the light scattering properties of moderately large dust aggregates ($0.8\mu m \lesssim R \lesssim 2.0\mu m$) with a wide variation of porosity ($\mathcal{P}$) from 0.57 to 0.98. The computations are performed using the…

Evolutionary algorithm is combined with full-potential ab-initio calculations to investigate conformational space of (MoS$_2$)$_n$ and (MoSe$_2$)$_n$ (n=1-10) nanoclusters and to identify the lowest energy structural isomers of these…

Reactivity of Aluminum Clusters has been found to exhibit size sensitive variations. This work is motivated by a recent report1 predicting higher reactivity of melted Aluminum clusters towards the N2 molecule as compared to the non-melted…

We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…

We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015],…

Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…

Polymer blends offer an exciting material for various potential applications due to their tunable properties by varying constituting components and their relative composition. Our simulation results unravel an intrinsic relationship between…

We numerically study the magnetization of small metallic clusters. The magnetic susceptibility is enhanced for lower electronic densities due to the stronger influence of electron-electron interactions. The magnetic susceptibility…

We study the structure and energetics of Au$_N$ clusters by means of parameter-free density-functional calculations ($N\le 8$), jellium calculations ($N\le 60$), embedded-atom calculations ($N\le 150$), and parameterized density-functional…

We present structural properties of two-dimensional polymers as far as they can be described by percolation theory. The percolation threshold, critical exponents and fractal dimensions of clusters are determined by computer simulation and…

We predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The photoabsorption spectra for neutral Mg clusters…

We theoretically investigate the size-, shape-, and composition-dependent polarizabilities of the SimCn (m, n = 1 - 4) clusters by using the density functional based coupled perturbed Hartree-Fock method. The size-dependence of the…

Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability.…

Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we describe a general view of tensor factorization for the compact representation of electronic wavefunctions. We use…

In this article, the molecular permanent electric dipole moments and components of static dipole polarizabilities for the electronic ground state of singly charged aluminum monohalides are reported. The coupled-cluster method by considering…

We present a generalized theory for studying static monomer density-density correlation function (structure factor) in concentrated solutions and melts of dipolar as well as ionic polymers. The theory captures effects of electrostatic…

The isothermal compressibility of a general crystal is analyzed within classical density functional theory. Our approach can be used for homogeneous and unstrained crystals containing an arbitrarily high density of local defects. We start…