Related papers: Accurate atomic correlation and total energies for…
The ${\cal O}(\alpha_s^2)$ coefficient of the energy-energy correlation function (EEC) has been calculated by four groups with differing results. This discrepancy has lead to some confusion over how to measure the strong coupling constant…
We investigate the optimization of flexible tailored real-space Jastrow factors for use in the transcorrelated (TC) method in combination with highly accurate quantum chemistry methods such as initiator full configuration interaction…
We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we…
We present the first numerically exact implementation of full-coupling Feshbach theory for deriving effective optical potentials in nuclear reactions, overcoming long-standing computational barriers that previously necessitated…
The global dynamical correlation energies for 575 even-even nuclei with proton numbers ranging from Z=8 to Z=108 calculated with the covariant density functional theory using the PC-PK1 parametrization are presented. The dynamical…
In this paper, we propose a general analysis framework for inexact power iteration, which can be used to efficiently solve high dimensional eigenvalue problems arising from quantum many-body problems. Under the proposed framework, we…
A general method is presented to calculate absolute binding energies of core levels in metals and insulators, based on a penalty functional and an exact Coulomb cutoff method in a framework of the density functional theory. The spurious…
We present the new Coherent Exclusive Exponentiation (CEEX), the older Exclusive Exponentiation (EEX) and the semi-analytical Inclusive Exponentiation (IEX) for the process $e^+e^-\to f\bar{f} +n\gamma$, $f=\mu,\tau,d,u,s,c,b$ with validity…
In order to observe a signal of possible CP violation in top-quark couplings, we have studied energy correlation of the final leptons in $e^+e^-\to t\bar{t} \to \ell^+\ell^-X / \ell^\pm X$ at future linear colliders. Applying the…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
The potential curve, dissociation energy, equilibrium internuclear distance, and spectroscopic constants for the ground state of the Ca2 molecule are calculated with the help of the generalized relativistic effective core potential method…
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…
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained by specifying both the average and standard deviation. The…
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the…
Results for energy levels, radiative rates and electron impact excitation (effective) collision strengths for transitions in Be-like Cl XIV, K XVI and Ge XXIX are reported. For the calculations of energy levels and radiative rates the…
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…
Using a new analytic quantum mechanical method based on Slater's Xalpha method, we show that a fairly accurate estimate of the total energy of a molecule can be obtained from the exact energies of its constituent atoms. The mean absolute…
The energy calibration and resolution of the electromagnetic calorimeter (ECAL) of the CMS detector have been determined using proton-proton collision data from LHC operation in 2010 and 2011 at a centre-of-mass energy of sqrt(s)=7 TeV with…
Using the observed proportionality of CCSD(T) and MP2 correlation interaction energies [I. Grabowski, E. Fabiano, F. Della Sala, Phys. Chem. Chem. Phys. 15, 15485 (2013)] we propose a simple scaling procedure to compute accurate interaction…
Explicitly correlated quantum chemical calculations require calculations of five types of molecular integrals beyond the standard electron repulsion integrals. We present a novel scheme, which utilises general ideas of the…