Related papers: Atomic self-interaction correction for molecules a…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc)…
Self-Interacting Dark Matter (SIDM) is a collisional form of cold dark matter (CDM), originally proposed to solve problems that arose when the collisionless CDM theory of structure formation was compared with observations of galaxies on…
We study the inverse problem of tuning interaction parameters between charged colloidal particles interacting with a hard-core repulsive Yukawa potential, so that they assemble into specified crystal structures. Here, we target the…
We present a self-consistent approach for computing the correlated quasiparticle spectrum of charged excitations in iterative $\mathcal{O}[N^5]$ computational time. This is based on the auxiliary second-order Green's function approach [O.…
The smoothed-particle hydrodynamics (SPH) technique is a numerical method for solving gas-dynamical problems. It has been applied to simulate the evolution of a wide variety of astrophysical systems. The method has a second-order accuracy,…
We investigate relations between spectral properties of a single-centre point-interaction Hamiltonian describing a particle confined to a bounded domain $\Omega\subset\mathbb{R}^{d},\: d=2,3$, with Dirichlet boundary, and the geometry of…
We devise a method to constrain self-interacting dark matter (SIDM) from observations of quadruply-imaged quasars, and apply it to five self-interaction potentials with a long-range dark force. We consider several SIDM models with an…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
Finding accurate approximations for the effective reactivity of a structured spherical target with a circular absorbing patch of arbitrary size is a long-standing problem in chemical physics. In this Communication, we reveal limitations of…
It is demonstrated that the reaction path for a polyatomic molecule (applied to the HCO molecule) is easily calculated via ab-initio configuration interaction (CI) total energies. This Hamiltonian not only reproduces the CI calculations…
Self-interacting dark matter (SIDM) is an alternative to the standard collisionless cold dark matter model (CDM), allowing for interactions between the dark matter particles through the introduction of a self-scattering cross-section.…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
We study the approximation of the spectrum of a second-order elliptic differential operator by the Hybrid High-Order (HHO) method. The HHO method is formulated using cell and face unknowns which are polynomials of some degree $k\geq0$. The…
Within many-body perturbation theory, Hedin's formalism offers a systematic way to iteratively compute the self-energy $\Sigma$ of any interacting system, provided one can evaluate the interaction vertex $\Gamma$ exactly. This is however…
In a recent publication [K. Hammerer et al., Phys. Rev. Lett. 103, 063005 (2009)] we have shown the possibility to achieve strong coupling of the quantized motion of a micron-sized mechanical system to the motion of a single trapped atom.…
A new method of approximation scheme with potential application to a general interacting quantum system is presented. The method is non-perturbative, self- consistent, systematically improvable and uniformly applicable for arbitrary…
Molecular-scale diodes made from self-assembled monolayers (SAMs) could complement silicon-based technologies with smaller, cheaper, and more versatile devices. However, advancement of this emerging technology is limited by insufficient…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…