Search results for "wave function"
showing 10 items of 395 documents
Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory.
2012
The reason for the lack of size extensivity in the valence space in current implementations of internally contracted multireference coupled cluster theories is the procedure used to eliminate redundant components from the cluster operator. We present a simple way to restore full size extensivity by performing this critical step in a basis of excitation operators that are normal ordered with respect to the multiconfigurational reference function.
Ballistic protons in incoherent exclusive vector meson production as a measure of rare parton fluctuations at an Electron-Ion Collider
2014
We argue that the proton multiplicities measured in Roman pot detectors at an electron ion collider can be used to determine centrality classes in incoherent diffractive scattering. Incoherent diffraction probes the fluctuations in the interaction strengths of multi-parton Fock states in the nuclear wavefunctions. In particular, the saturation scale that characterizes this multi-parton dynamics is significantly larger in central events relative to minimum bias events. As an application, we study the centrality dependence of incoherent diffractive vector meson production. We identify an observable which is simultaneously very sensitive to centrality triggered parton fluctuations and insensit…
A model calculation of double parton distribution functions of the pion
2018
Two-parton correlations in the pion are investigated in terms of double parton distribution functions. A Poincar\'e covariant Light-Front framework has been adopted. As non perturbative input, the pion wave function obtained within the so-called soft-wall AdS/QCD model has been used. Results show how novel dynamical information on the structure of the pion, not accessible through one-body parton distribution, are encoded in double parton distribution functions.
Tetraquark Spectroscopy: A Symmetry Analysis
2009
We present a detailed analysis of the symmetry properties of a four-quark wave function and its solution by means of a variational approach for simple Hamiltonians. We discuss several examples in the light and heavy-light meson sector.
A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis-trans photoisomerization
2003
In the present paper we report the results of a multiconigurational computational study on potential- energy curves of azobenzene along the NN twisting to clarify the role of this coordinate in the decay of the S2(pp*) and S1(np*) states. We have found that there is a singlet state, S3 at the trans geometry, on the basis of the doubly excited coniguration n 2 p* 2 , that has a deep minimum at about 90 of twisting, where it is the lowest excited singlet state. The existence of this state provides an explanation for the short lifetime of S2(pp*) and for the wavelength-dependence of azobenzene photochem- istry. We have characterized the S1(np*) state by calcu- lating its vibrational frequencie…
Transition-Dipole Moments for Electronic Excitations in Strong Magnetic Fields Using Equation-of-Motion and Linear Response Coupled-Cluster Theory
2019
An implementation of transition-dipole moments at the equation-of-motion coupled-cluster singles-doubles (EOM-CCSD) and CCSD linear response (LR) levels of theory for the treatment of atoms and molecules in strong magnetic fields is presented. The presence of a finite magnetic field leads, in general, to a complex wave function and a gauge-origin dependence, necessitating a complex computer code together with the use of gauge-including atomic orbitals. As in the field-free case, for EOM-CC, the evaluation of transition-dipole moments consists of setting up the one-electron transition-density matrix (TDM) which is then contracted with dipole-moment integrals. In the case of CC-LR, the evalua…
Computing the position-spread tensor in the CAS-SCF formalism II: Spin partition
2016
Abstract The Spin-Partitioned (SP) Total Position-Spread (TPS) tensor provides finer insights that supplement the information conveyed in the Spin-Summed (SS) TPS. The calculation of the SP-TPS has been implemented in the MOLPRO code for CAS-SCF wavefunctions allowing the study of electron (de) localization in relatively large molecular systems where the FCI treatment is rather unfeasible. An illustrative example considering one-dimensional Be wires is given as an application of the formalism.
Accurate Prediction of Hyperfine Coupling Tensors for Main Group Elements Using a Unitary Group Based Rigorously Spin-Adapted Coupled-Cluster Theory
2019
We present the development of a perturbative triples correction scheme for the previously reported unitary group based spin-adapted combinatoric open-shell coupled-cluster (CC) singles and doubles (COS-CCSD) approach and report on the applications of the newly developed method, termed "COS-CCSD(T)", to the calculation of hyperfine coupling (HFC) tensors for radicals consisting of hydrogen, second- and third-row elements. The COS-CCSD(T) method involves a single noniterative step with [Formula: see text] scaling of the computational cost for the calculation of triples corrections to the energy. The key feature of this development is the use of spatial semicanonical orbitals generated from st…
Systematic analysis of the peripherality of the Be10(d,p)Be11 transfer reaction and extraction of the asymptotic normalization coefficient of Be11 bo…
2018
We reanalyze the experiment of Schmitt et al. on the $^{10}\mathrm{Be}(d,p)^{11}\mathrm{Be}$ transfer reaction [Phys. Rev. Lett. 108, 192701 (2012)] by exploring the beam-energy and angular ranges at which the reaction is strictly peripheral. We consider the adiabatic distorted wave approximation (ADWA) to model the reaction and use a Halo-EFT description of $^{11}\mathrm{Be}$ to systematically explore the sensitivity of our calculations to the short-range physics of the $^{10}\mathrm{Be}\ensuremath{-}n$ wave function. We find that by selecting the data at low beam energy and forward scattering angle the calculated cross sections scale nearly perfectly with the asymptotic normalization coef…
Second-forbidden nonunique β− decays of Na24 and Cl36 assessed by the nuclear shell model
2020
We have performed a systematic study of the $logft$ values, shape factors, and electron spectra for the second-forbidden nonunique ${\ensuremath{\beta}}^{\ensuremath{-}}$ decays of $^{24}\mathrm{Na}({4}^{+})\ensuremath{\rightarrow}^{24}\mathrm{Mg}({2}^{+})$ and $^{36}\mathrm{Cl}({2}^{+}){\ensuremath{\rightarrow}}^{36}\mathrm{Ar}({0}^{+})$ transitions under the framework of the nuclear shell model. We have performed the shell model calculations in the $sd$ model space, using more recent microscopic effective interactions such as Daejeon16, chiral N3LO, and JISP16. These interactions are derived from the no-core shell model wave functions using Okubo-Lee-Suzuki transformation. For comparison,…