Related papers: Combinations of coupled cluster, density functiona…
The use of effective local Coulomb interactions that are dynamical, that is, frequency-dependent, is an efficient tool to describe the effect of long-range Coulomb interactions and screening thereof in solids. The dynamical character of the…
A recently developed approach, conditional probability density functional theory (CP-DFT), yields direct access to the exchange-correlation hole of a system, an important correlation function that is not available from any standard DFT…
AuSn$_{4}$ is the example of an compound that exhibits topological properties. Recent XRD measurements reveal an ambiguous nature of the crystal structure, as it can be realized with either Aea2 or Ccca symmetry. Motivated by this, we…
We consider the scattering of two color dipoles (e.g., heavy quarkonium states) at low energy - a QCD analog of Van der Waals interaction. Even though the couplings of the dipoles to the gluon field can be described in perturbation theory,…
We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density functional theory (DFT) in the local density approximation (LDA) due to large non-local correlation effects. We…
It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement…
The charge-density-wave (CDW) instability in the underdoped, pseudogap part of the cuprate phase diagram has been a major recent research focus, yet measurements of dynamic, energy-resolved CDW correlations are still in their infancy. We…
We present results for a density functional theory study of small water clusters and hexagonal ice Ih, using the van der Waals density functional (vdW-DF). In particular, we examine energetic, structural, and vibrational properties of these…
We present a systematic approach for the semiclassical treatment of many-body dynamics of interacting, open spin systems. Our approach overcomes some of the shortcomings of the recently developed discrete truncated Wigner approximation…
We present an analytical proof and numerical demonstrations of the equivalence of the correlation energy from particle-particle random phase approximation (pp-RPA) and ladder-couple-cluster-doubles (ladder-CCD). These two theories reduce to…
The charge delocalization error, besides nondynamic correlation, has been a major challenge to density functional theory. Contemporary functionals undershoot the dissociation of symmetric charged dimers A2+, a simple but stringent test,…
Stepped-wedge cluster randomised trials (SW-CRTs) increasingly evaluate complex interventions, yet methodological guidance for analysing composite endpoints using generalized pairwise comparisons (GPC)remains limited. This work investigates…
Due to the quantum correlation between the pair-produced D0 and D0bar from the decay of the psi(3770), the time-integrated single and double tag decay rates depend on charm mixing amplitudes, doubly-Cabibbo-suppressed amplitudes, and the…
Recalling that the rotating wave approximation (RWA) is only valid in the weak coupling regimes, the purpose of this paper is to study the Hamiltonian dynamics describing the full quantum mechanical approach of the interaction between…
Elucidating the impact of strong electronic interactions on the collective excitations of metallic systems has been of longstanding interest, mainly due to the inadequacy of the random phase approximation (RPA) in the strongly correlated…
The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory (DFT). One proposed approach, the van der Waals density functional…
The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)] is used to determine and…
We apply the coherent potential approximation (CPA) to a simple model for disordered superconductors with d-wave pairing. We demonstrate that whilst the effectiveness of an electronic Van Hove singularity to enhance the transition…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…