The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds

We extend the effective fragment molecular orbital method (EFMO) into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab initio electronic structure methods for polypeptides including proteins. Errors in energy for RHF and MP2 are within 2 kcal/mol for neutral polypeptides and 6 kcal/mol for charged polypeptides similar to FMO but obtained two to five times faster. For proteins, the errors are also within a few kcal/mol of the FMO results. We developed both the RHF and MP2 gradient for EFMO. Compared to ab initio, the EFMO optimized structures had an RMSD of 0.40 and 0.44 {\AA} for RHF and MP2, respectively.Comment: Revised manuscrip

Measurement of the neutron electric dipole moment by crystal diffraction

An experiment using a prototype setup to search for the neutron electric dipole moment by measuring spin-rotation in a non-centrosymmetric crystal (quartz) was carried out to investigate statistical sensitivity and systematic effects of the method. It has been demonstrated that the concept of the method works. The preliminary result of the experiment is $d_{\rm n}=(2.5\pm 6.5)\cdot 10^{-24}$ e$\cdot$cm. The experiment showed that an accuracy of $\sim 2.5\cdot 10^{-26}$ e$\cdot$cm can be obtained in 100 days data taking, using available quartz crystals and neutron beams.Comment: 13 pages, 4 figure

Momentum Distributions of Particles from Three--Body Halo Fragmentation: Final State Interactions

Momentum distributions of particles from nuclear break-up of fast three-body halos are calculated consistently, and applied to $^{11}$Li. The same two-body interactions between the three particles are used to calculate the ground state structure and the final state of the reaction processes. We reproduce the available momentum distributions from $^{11}$Li fragmentation, together with the size and energy of $^{11}$Li, with a neutron-core relative state containing a $p$-state admixture of 20\%-30\%. The available fragmentation data strongly suggest an $s$-state in $^{10}$Li at about 50 keV, and indicate a $p$-state around 500 keV.Comment: 11 pages (RevTeX), 3 Postscript figures (uuencoded postscript file attached at the end of the LaTeX file). To be published in Phys. Rev.

Measurement of the neutron electric dipole moment via spin rotation in a non-centrosymmetric crystal

We have measured the neutron electric dipole moment using spin rotation in a non-centrosymmetric crystal. Our result is d_n = (2.5 +- 6.5(stat) +- 5.5(syst)) 10^{-24} e cm. The dominating contribution to the systematic uncertainty is statistical in nature and will reduce with improved statistics. The statistical sensitivity can be increased to 2 10^{-26} e cm in 100 days data taking with an improved setup. We state technical requirements for a systematic uncertainty at the same level.Comment: submitted to Phys. Lett.

Universality of three-body systems in 2D: parametrization of the bound states energies

Universal properties of mass-imbalanced three-body systems in 2D are studied using zero-range interactions in momentum space. The dependence of the three-particle binding energy on the parameters (masses and two-body energies) is highly non-trivial even in the simplest case of two identical particles and a distinct one. This dependence is parametrized for ground and excited states in terms of {\itshape supercircles} functions in the most general case of three distinguishable particles.Comment: 3 pages, 1 figure, published versio