Related papers: Local random phase approximation with projected os…

Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…

Density functional theory offers accurate structure prediction at acceptable computational cost, but commonly used approximations suffer from delocalization error; this results in inaccurate predictions of quantities such as energy band…

An algorithm is demonstrated that performs first-principles tracking of relativistic charged-particles. A covariant approach is used which relies on retarded vector potentials for trajectory integration instead of performing electromagnetic…

We introduce a new real space super cell approximation method for treating the electronic states of disordered systems. This method is general and allows both randomness in the on-site energies and in the hopping integrals. In the special…

In order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. We present an implementation of a general charge…

The RPA long range correlations are known to play a significant role in understanding the depletion of single particle-hole states observed in (e, e') and (e, e'p) measurements. Here the Random Phase Approximation (RPA) theory, implemented…

We show that quasiparticle (QP) energies as calculated in the $GW$ approximation converge to the wrong value using the projector augmented wave (PAW) method, since the overlap integrals between occupied orbitals and high energy, plane wave…

We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…

Point multipole expansions are widely used to gain physical insight into complex distributions of charges and to reduce the cost of computing interactions between such distributions. However, practical applications that typically retain…

We extend random matrix theory to consider randomly interacting spin systems with spatial locality. We develop several methods by which arbitrary correlators may be systematically evaluated in a limit where the local Hilbert space dimension…

We formulate a quasi-particle random phase approximation (QRPA) in the coordinate space representation. This model is a natural extension of the RPA model of Shlomo and Bertsch to open-shell nuclei in order to take into account pairing…

We consider a large class of harmonic systems, each defined as a quasi-free dynamics on the Weyl algebra over $\ell^2(\mathbb{Z}^d)$. In contrast to recently obtained, short-time locality estimates, known as Lieb-Robinson bounds, we prove a…

Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…

We extend the range-separated double-hybrid RSH+MP2 method [J. G. Angyan et al., Phys. Rev. A 72, 012510 (2005)], combining long-range HF exchange and MP2 correlation with a short-range density functional, to a fully self-consistent version…

In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the energies of a…

We developed an efficient active-space particle-particle random phase approximation (ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular systems. The active-space ppRPA approach constrains both indexes in…

The phase-space structure of two families of galactic potentials is approximated with a resonant detuned normal form. The normal form series is obtained by a Lie transform of the series expansion around the minimum of the original…

The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…

Unimolecular evaporation in rotating atomic clusters is investigated using phase space theory (PST) and molecular dynamics simulations. The rotational densities of states are calculated in the sphere+atom approximation, and analytical…

The random-phase approximation to the ground state correlation energy (RPA) in combination with exact exchange (EX) has brought Kohn-Sham (KS) density functional theory one step closer towards a universal, "general purpose first principles…