Related papers: The random phase approximation applied to ice
Self-consistent relativistic random-phase approximation (RPA) in the radial coordinate representation is established by using the finite amplitude method (FAM). Taking the isoscalar giant monopole resonance in spherical nuclei as example,…
Ice is one of the most important and interesting molecular crystals exhibiting a rich and evolving phase diagram. Recent discoveries mean that there are now twenty distinct polymorphs; a structural diversity that arises from a delicate…
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 marginal ice zone is a highly dynamical region where sea ice and ocean waves interact. Large-scale sea ice models only compute domain-averaged responses. As the majority of the marginal ice zone consists of mobile ice floes surrounded…
The Hartree-Fock approximation to the many-fermion problem can break exact symmetries, and in some cases by changing a parameter in the interaction one can drive the Hartree-Fock minimum from a symmetry-breaking state to a…
New experiments for water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed…
With the aim of constructing an electronic structure approach that systematically goes beyond the GW and random phase approximation (RPA) we introduce a vertex correction based on the exact-exchange (EXX) potential of time-dependent density…
We study the k-space fluctuations of the waveaction about its mean spectrum in the turbulence of dispersive waves. We use a minimal model based on the Random Phase Approximation (RPA) and derive evolution equations for the arbitrary-order…
At thermal equilibrium, intensive quantities like temperature and pressure have to be uniform throughout the system, restricting inhomogeneous systems composed of different phases. The paradigmatic example is the coexistence of vapor and…
We present a readily computable semi-analytic Layer Response Theory (LRT) for analysis of cohesive energetics involving two-dimensional layers such as BN or graphene. The theory approximates the Random Phase Approximation (RPA) correlation…
The microphysical, kinetic properties of astrophysical plasmas near accreting compact objects are still poorly understood. For instance, in modern general-relativistic magnetohydrodynamic simulations, the relation between the temperature of…
The isothermal compressibility of water is essential to understand its anomalous properties. We compute it by ab initio molecular dynamics simulations of 200 molecules at five densities, using two different van der Waals density…
Background: Average energies of nuclear collective modes may be efficiently and accurately computed using a non-relativistic constrained approach without reliance on a random phase approximation (RPA). Purpose: To extend the constrained…
It is shown that the van der Waals free-energy of polydisperse fluids, as introduced previously (L. Bellier-Castella, H. Xu and M. Baus, {J. Chem. Phys.} {113}, 8337 (2000)), predicts that for certain thermodynamic states (e.g. low…
Optical trapping techniques are an efficient way to probe limited quantities of rare isotopes. In order to achieve the highest possible measurement precision, it is critical to optimize the optical trapping efficiency. This work presents…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
The particle-particle random phase approximation (ppRPA) within the hole-hole channel was recently proposed as an efficient tool for computing excitation energies of point defects in solids [J. Phys. Chem. Lett. 2024, 15, 2757-2764]. In…
The future applications of the short-duration, multi-MeV ion beams produced in the interaction of high-intensity laser pulses with solid targets will require improvements in the conversion efficiency, peak ion energy, beam monochromaticity,…
The repulsive term of Van der Waals equation of state has been deduced and improved in this work using a probabilistic description of the configurational entropy. The aim is to find out whether its physical basis is suitable for the study…
A simple optimization scheme is used to compute the density-density response function of an electron liquid. Higher order terms in the perturbation expansion beyond the random phase approximation are summed approximately by enforcing the…