Proton Zemach radius from measurements of the hyperfine splitting of hydrogen and muonic hydrogen

While measurements of the hyperfine structure of hydrogen-like atoms are traditionally regarded as test of bound-state QED, we assume that theoretical QED predictions are accurate and discuss the information about the electromagnetic structure of protons that could be extracted from the experimental values of the ground state hyperfine splitting in hydrogen and muonic hydrogen. Using recent theoretical results on the proton polarizability effects and the experimental hydrogen hyperfine splitting we obtain for the Zemach radius of the proton the value 1.040(16) fm. We compare it to the various theoretical estimates the uncertainty of which is shown to be larger that 0.016 fm. This point of view gives quite convincing arguments in support of projects to measure the hyperfine splitting of muonic hydrogen.Comment: Submitted to Phys. Rev.

Second-order electronic correlation effects in a one-dimensional metal

The Pariser-Parr-Pople (PPP) model of a single-band one-dimensional (1D) metal is studied at the Hartree-Fock level, and by using the second-order perturbation theory of the electronic correlation. The PPP model provides an extension of the Hubbard model by properly accounting for the long-range character of the electron-electron repulsion. Both finite and infinite version of the 1D-metal model are considered within the PPP and Hubbard approximations. Calculated are the second-order electronic-correlation corrections to the total energy, and to the electronic-energy bands. Our results for the PPP model of 1D metal show qualitative similarity to the coupled-cluster results for the 3D electron-gas model. The picture of the 1D-metal model that emerges from the present study provides a support for the hypothesis that the normal metallic state of the 1D metal is different from the ground state.Comment: 21 pages, 16 figures; v2: small correction in title, added 3 references, extended and reformulated a few paragraphs (detailed information at the end of .tex file); added color to figure

Second-order moller-plesset perturbation theory in the condensed phase: an efficient and massively parallel gaussian and plane waves approach

A novel algorithm, based on a hybrid Gaussian and plane waves (GPW) approach, is developed for the canonical second order Moller-Plesset perturbation energy (MP2) of finite and extended systems. The key aspect of the method is that the electron repulsion integrals (ia vertical bar lambda sigma) are computed by direct integration between the products of Gaussian basis functions lambda sigma and the electrostatic potential arising from a given occupied virtual pair density ia. The electrostatic potential is obtained in a plane waves basis set after solving the Poisson equation in Fourier space. In particular, for condensed phase systems, this scheme is highly efficient. Furthermore, our implementation has low memory requirements and displays excellent parallel scalability up to 100 000 processes. In this way, canonical MP2 calculations for condensed phase systems containing hundreds of atoms or more than 5000 basis functions can be performed within minutes, while systems up to 1000 atoms and 10 000 basis functions remain feasible. Solid LiH has been employed as a benchmark to study basis set and system size convergence. Lattice constants and cohesive energies of various molecular crystals have been studied with MP2 and double-hybrid functionals

Refined OPLS all-atom force field for saturated phosphatidylcholine bilayers at full hydration

We report parametrization of dipalmitoyl-phosphatidylcholine (DPPC) in the framework of the Optimized Parameters for Liquid Simulations all-atom (OPLS-AA) force field. We chose DPPC as it is one of the most studied phospholipid species and thus has plenty of experimental data necessary for model validation, and it is also one of the highly important and abundant lipid types, e.g., in lung surfactant. Overall, PCs have not been previously parametrized in the OPLS-AA force field; thus, there is a need to derive its bonding and nonbonding parameters for both the polar and nonpolar parts of the molecule. In the present study, we determined the parameters for torsion angles in the phosphatidylcholine and glycerol moieties and in the acyl chains, as well the partial atomic charges. In these calculations, we used three methods: (1) Hartree-Fock (HF), (2) second order Moller-Plesset perturbation theory (MP2), and (3) density functional theory (DFT). We also tested the effect of the polar environment by using the polarizable continuum model (PCM), and for acyl chains the van der Waals parameters were also adjusted. In effect, six parameter sets were generated and tested on a DPPC bilayer. Out of these six sets, only one was found to be able to satisfactorily reproduce experimental data for the lipid bilayer. The successful DPPC model was obtained from MP2 calculations in an implicit polar environment (PCM)

Electron correlation in the condensed phase from a resolution of identity approach based on the gaussian and plane waves scheme

The second-order Meller-Plesset perturbation energy (MP2) and the Random Phase Approximation (RPA) correlation energy are increasingly popular post-Kohn Sham correlation methods. Here, a novel algorithm based on a hybrid Gaussian and Plane Waves (GPW) approach with the resolution-of-identity (RI) approximation is developed for MP2, scaled opposite-spin MP2 (SOS-MP2), and direct-RPA (dRPA) correlation energies of finite and extended system. The key feature of the method is that the three center electron repulsion integrals (mu nu broken vertical bar P) necessary for the RI approximation are computed by direct integration between the products of Gaussian basis functions mu nu and the electrostatic potential arising from the RI fitting densities P. The electrostatic potential is obtained in a plane waves basis set after solving the Poisson equation in Fourier space. This scheme is highly efficient for condensed phase systems and offers a particularly easy way for parallel implementation. The RI approximation allows to speed up the MP2 energy calculations by a factor 10 to 15 compared to the canonical implementation but still requires O(N-5) operations. On the other_ hand, the combination of RI with a Laplace approach in SOS similar to MP2 and an imaginary frequency integration in dRPA reduces the computational effort to O(N-4) in both cases. In addition to that, our implementations have low memory requirements and display excellent parallel scalability up to tens of thousands of processes. Furthermore, exploiting graphics processing units (GPU), a further speedup by a factor similar to 2 is observed compared to the standard only CPU implementations. In this way, RI-MP2, RI-SOS-M132, and RI-dRPA calculations for condensed phase systems containing hundreds of atoms and thousands of basis functions can be performed within minutes employing a few hundred hybrid nodes. In order to validate the presented methods, various molecular crystals have been employed as benchmark systems to assess the performance, while solid LiH has been used to study the convergence with respect to the basis set and system size in the case of RI-MP2 and RI-dRPA