Related papers: The random phase approximation applied to ice
We verify that the van der Waals interaction and hence all dispersion interactions for the hydrogen molecule given by: W"= -{A/R^6}-{B/R^8}-{C/R^10}- ..., in which R is the internuclear separation, are exactly soluble. The constants…
In wavefunction-based $\textit{ab-initio}$ quantum mechanical calculations, achieving absolute convergence with respect to the one-electron basis set is a long-standing challenge. In this work, using the random phase approximation (RPA)…
We study the phase equilibrium between liquid water and ice Ih modeled by the TIP4P/Ice interatomic potential using enhanced sampling molecular dynamics simulations. Our approach is based on the calculation of ice Ih-liquid free energy…
We present a new method to obtain interaction part of a model Hamiltonian from the result of the first-principles calculation. The effective interaction contained in the model is determined based on the random phase approximation (RPA). In…
We apply the analytically solvable model of two electrons in two orbitals to diradical molecules, characterized by two unpaired electrons. The effect of the doubly occupied and empty orbitals is taken into account by means of random phase…
Correlated systems at both zero and nonzero temperature are treated here from a novel angle using a functional method. This functional method is an extension of the usual effective potential method. Here, however the effective action is…
In view of the vital role of water in chemical and physical processes, an exact knowledge of its dielectric function over a large frequency range is important. In this article we report on currently available measurements of the dielectric…
The quantum path integral/classical liquid-state theory of Chandler and co-workers, created to describe an excess electron in solvent, is re-examined for the hydrated electron. The portion that models electron-water density correlations is…
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…
We consider an extension of the holographic Ricci dark energy model by introducing an interaction between dark energy and matter. In this model, the dark energy density is given by $rho_{Lambda}=-frac{1}{2}alpha M_{p}^{2}{R}$, where ${R}$…
To clarify the relationship between phase-stable acceleration (PSA) and unlimited relativistic acceleration (URA) (Phys. Rev. Lett. 104, 135003 (2010)), an analytical relativistic model is proposed in the interactions of the ultra-intense…
The random-phase approximation (RPA) formulated within the adiabatic connection fluctuation-dissipation framework is a powerful approach to compute the ground-state energies and properties of molecules and materials. Its overall…
Studying the thermodynamics of the systems produced in ultra-relativistic heavy-ion collisions is crucial in understanding the QCD phase diagram. Recently, a new avenue has opened regarding the implications of large initial angular momentum…
We introduce a dissipative particle dynamics scheme for the dynamics of non-ideal fluids. Given a free-energy density that determines the thermodynamics of the system, we derive consistent conservative forces. The use of these effective,…
Contrary to standard coupled cluster doubles (CCD) and Brueckner doubles (BD), singlet-paired analogues of CCD and BD (denoted here as CCD0 and BD0) do not break down when static correlation is present, but neglect substantial amounts of…
A calculation of the inelastic scattering rate of Xe atoms on Cu(111) is presented. We focus in the regimes of low and intermediate velocities, where the energy loss is mainly associated to the excitation electron-hole pairs in the…
We derive the normal and anomalous proper polarization functions and the screened Coulomb interactions in a two-dimensional superfluid electron-hole bilayer, including all first-order corrections beyond the Random Phase Approximation (RPA).…
The potential energy landscape (PEL) formalism is a statistical mechanical approach to describe supercooled liquids and glasses. Here we use the PEL formalism to study the pressure-induced transformations between low-density amorphous ice…
The Relativistic Random Phase Approximation (RRPA) is derived from the Time-dependent Relativistic Mean Field (TD RMF) theory in the limit of small amplitude oscillations. In the no-sea approximation of the RMF theory, the RRPA…
Although density functional theory (DFT) in principle includes even long-range interactions, standard implementations employ local or semi-local approximations of the interaction energy and fail at describing the van der Waals interactions.…