Related papers: Random phase approximation with exchange for an ac…
Practical applications of fragment embedding and closely related local correlation methods critically depend on a judicious choice of a low-level theory to define the local embedding subspace and to capture long-range electrostatic and…
Accurate and useful analytic approximations are developed for order parameter profiles and interfacial tensions of phase-separated binary mixtures of Bose-Einstein condensates. The pure condensates 1 and 2, each of which contains a…
The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…
The magnetic properties of solids are typically analyzed in terms of Heisenberg models where the electronic structure is approximated by interacting localized spins. However, even in such models the evaluation of thermodynamic properties…
We examine the thermal pairwise entanglement in a symmetric system of $n$ spins fully connected through anisotropic $XYZ$-type couplings embedded in a transverse magnetic field. We consider both the exact evaluation together with that…
The random-phase approximation with exchange (RPAE) is used with a $B$-spline basis to compute dynamic dipole polarizabilities of noble-gas atoms and several other closed-shell atoms (Be, Mg, Ca, Zn, Sr, Cd, and Ba). From these, values of…
In magnetized astrophysical outflows, the dissipation of field energy into particle energy via magnetic reconnection is often invoked to explain the observed non-thermal signatures. By means of two- and three-dimensional particle-in-cell…
The exchange and correlation $E_{xc}$ of strongly correlated electrons in 2D layers of finite width are studied as a function of the density parameter $r_s$, spin-polarization $\zeta$ and the temperature $T$. We explicitly treat…
The exchange contribution to the energy of the hydrogen atom interacting with a proton is calculated from the polarization expansion of the wave function using the conventional surface-integral formula and two formulas involving volume…
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…
The projected random phase approximation (PRPA) for charge-exchange excitations is derived from the time-dependent variational principle. Explicit results for the unperturbed energies (including the self-energy corrections), the PRPA…
Compatibilized polymer blends are a complex, yet versatile and widespread category of material. When the components of a binary blend are immiscible, they are typically driven towards a macrophase-separated state, but with the introduction…
We develop and implement a formalism which enables calculating the analytical gradients of particle-hole random-phase approximation (RPA) ground-state energy with respect to the atomic positions within the atomic orbital basis set…
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of…
We use the random phase approximation (RPA) method with the singles correlation energy contributions to calculate lattice energies of ten molecular solids. While RPA gives too weak binding, underestimating the reference data by $13.7$\% on…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
This article reviews two currently available analytic models of the dielectric function of a plasma consisting of quantum particles interacting via Coulomb forces, namely the Random Phase Approximation (RPA) and the Standard (Simple)…
The Gaussian expansion method (GEM) is extensively applied to the calculations in the random-phase approximation (RPA). We adopt the mass-independent basis-set that has been tested in the mean-field calculations. By comparing the RPA…
Understanding the driving forces behind the nucleation of different polymorphs is of great importance for material sciences and the pharmaceutical industry. This includes understanding the reaction coordinate that governs the nucleation…
Polyampholytes (PAs) are heteropolymers with long range Coulomb interactions. Unlike polymers with short range forces, PA energy levels have non-vanishing correlations and are thus very different from the Random Energy Model (REM).…