Related papers: Hole Localization in Molecular Crystals From Hybri…

Entropy alone can self-assemble hard particles into colloidal crystals of remarkable complexity whose structures are the same as atomic and molecular crystals, but with larger lattice spacings. Although particle-based molecular simulation…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

We introduce stochastic techniques that enable the simulations of polaritons resulting from placing giant 2D molecular aggregate crystals with $10^8$ interacting excitonic dyes in realistic multi-mode cavities. We show that the…

We study bosonic atoms in small optical lattices by exact diagonalization and observe a striking similarity to the superfluid to Mott insulator transition in macroscopic systems. The momentum distribution, the formation of an energy gap,…

We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…

Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…

When electrons in a solid are excited to a higher energy band they leave behind a vacancy (hole) in the original band which behaves like a positively charged particle. Here we predict that holes can spontaneously order into a regular…

In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…

The hydration or binding free energy of a drug-like molecule is a key data for early stage drug discovery. Hundreds of thousands of evaluations are needed, which rules out the exhaustive use of atomistic simulations and free energy methods.…

Recently, topologically nontrivial polarization textures have been predicted and observed in nanoscale systems. While these polarization textures are interesting and promising in terms of applications, their topology in general is yet to be…

Calculating polarizabilities of large clusters with first-principles techniques is challenging because of the unfavorable scaling of computational cost with cluster size. To address this challenge, we demonstrate that polarizabilities of…

Polar molecules are desirable systems for quantum simulations and cold chemistry. Molecular ions are easily trapped, but a bias electric field applied to polarize them tends to accelerate them out of the trap. We present a general solution…

Using long C_{N}H_{2} conjugated carbon chains with the polyynic structure as prototypical examples of one-dimensional (1D) semiconductors, we discuss self-localization of excess charge carriers into 1D large polarons in the presence of the…

Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…

In this paper, we address the problem of luminescence polarization in the case of nanostructures characterized by an in-plane shape asymmetry. We develop a simple semi-qualitative model revealing the mechanism that accounts for the…

We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…

Spin injection and detection in silicon is a difficult problem, in part because the weak spin-orbit coupling and indirect gap preclude using standard optical techniques. We propose two ways to overcome this difficulty, and illustrate their…

We propose a numerically exact method for a mixture with a single impurity immersed in several majority fermions, confined in a harmonic potential. We separate one of the degrees of freedom through an appropriately tailored canonical…

Collisions between tightly confined atoms can lead to ionization and hence to loss of atoms from the trap. We develop second-order perturbation theory for a tensorial perturbation of a spherically symmetric system and the theory is then…

A polarized, internal electron target gradually polarizes a proton beam in a storage ring. Here, we derive the spin-transfer cross section for $\vec e\,(p,\vec p\, )e$\ scattering. A recent measurement of the polarizing effect of a…