Related papers: New generation of effective core potentials from c…
We proposed two entanglement concentration protocols (ECPs) to obtain maximally entangled Greenberger-Horne-Zeilinger (GHZ)-type entangled coherent state (ECS) from the corresponding partially entangled GHZ-type ECSs. We obtained the first…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…
Parametric two-electron reduced-density-matrix (p-2RDM) methods have enjoyed much success in recent years; the methods have been shown to exhibit accuracies greater than coupled cluster with single and double substitutions (CCSD) for both…
We present current-voltage (I-V) curves computed using all-electron basis sets on the conducting molecule. The all-electron results are very similar to previous results obtained using effective core potentials (ECP). A hybrid integration…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
Correlated ab-initio ground-state calculations, using relativistic energy-consistent pseudopotentials, are performed for six II-VI semiconductors. Valence ($ns,np$) correlations are evaluated using the coupled cluster approach with single…
We have calculated the correlation energy of the homogeneous electron gas (HEG) and the dissociation energy curves of molecules with covalent bonds from a novel implementation of the adiabatic connection fluctuation dissipation (ACFD)…
The correlation calculation of the electronic structure of PbH is carried out with the Generalized Relativistic Effective Core Potential (GRECP) and MultiReference single- and Double-excitation Configuration Interaction (MRD-CI) methods.…
We consider the thermochemical impact of post-CCSD(T) contributions to the total atomization energy (TAE, the sum of all bond energies) of first- and second-row molecules, and specifically their coupling with the subvalence correlation…
Entanglement concentration is a critical technique to prevent degraded fidelity and security in long-distance quantum communication. We propose novel practical entanglement concentration protocols (ECPs) for less-entangled Bell and…
We propose a new quantum dynamics method called the effective potential analytic continuation (EPAC) to calculate the real time quantum correlation functions at finite temperature. The method is based on the effective action formalism which…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…
First-principles studies often rely on the assumption of equilibrium, which can be a poor approximation, e.g., for growth. Here, an effective chemical potential method for non-equilibrium systems is developed. A salient feature of the…
We introduce a new augmented adaptation of the recently developed full coupled-cluster reduction (FCCR) with a second-order perturbative correction, abbreviated as FCCR(2). FCCR is a selected coupled-cluster expansion aimed at optimally…
We proposed two linear optics based entanglement concentration protocols (ECPs) to obtain maximally entangled 4-mode Cluster-type entangled coherent state (ECS) from less (partially) entangled Cluster-type ECS. The first ECP is designed…
This work reports radiative transition rates and electron impact excitation rate coefficients for levels of the n= 3, 4, 5, 6, 7, 8 configurations of Ca II. The radiative data were computed using the Thomas-Fermi-Dirac central potential…
We develop a new scheme for determining molecular partial atomic charges (PACs) with external electrostatic potential (ESP) closely mimicking that of the molecule. The PACs are the "minimal corrections" to a reference-set of PACs necessary…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
We present two realistic entanglement concentration protocols (ECPs) for pure partially entangled photons. A partially entangled photon pair can be concentrated to a maximally entangled pair with only an ancillary single photon in a certain…
Three-body nuclear reactions in two-nucleon plus core systems are described in the framework of exact scattering equations including the core excitation. A nucleon-core optical potential is constructed that can be easily adjusted to the…