Related papers: Accurate full configuration interaction correlatio…
We forecast constraints on cosmological parameters in the interacting dark energy models using the mock data generated for neutral hydrogen intensity mapping (IM) experiments. In this work, we only consider the interacting dark energy…
We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FCI) method to incrementally approximate electronic structures…
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…
The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method has been established as an accurate and computationally efficient approach for calculating absolute core electron binding energies for light elements up to chlorine, but relatively…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
The first stage of the FCC (Future Circular Collider) is a high-luminosity electron-positron collider (FCC-ee) with centre-of-mass energy ranging from 88 to 365 GeV, to study with high precision the Z, W, Higgs and top particles, with…
Neutrino oscillation is the only known phenomenon for physics beyond the standard model. To investigate this phenomenon, the understanding of low energy neutrino scattering (200<E<2000 MeV) is the crucial task for high energy physicists. In…
Application of the convergent close-coupling (CCC) method to electron-impact ionization of the ground state of atomic hydrogen is considered at incident energies of 15.6, 17.6, 20, 25, 27.2, 30, 54.4, 150 and 250 eV. Total through to fully…
The exact exchange-correlation (xc) kernel $f_\mathrm{xc}(x,x',\omega)$ of linear response time-dependent density functional theory is computed over a wide range of frequencies, for three canonical one-dimensional finite systems. Methods…
The total energies of twenty eight bound S-, P-, D-, F-, G-, H-, and I-states in the three-electron systems Li atom and Be+ ion, respectively, are determined with the use of the Configuration Interaction (CI) with Slater orbitals and L-S…
Configuration Interaction (CI) calculations on the ground state of the C atom are carried out using a small basis set of Slater orbitals [7s6p5d4f3g]. The configurations are selected according to their contribution to the total energy. One…
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic algorithm for performing multireference Epstein-Nesbet…
We have performed systematic large-scale all-electron correlated calculations on boron Bn, aluminum Aln and magnesium Mgn clusters (n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were…
An effective interaction is derived for use in the full pf basis. Starting from a realistic G-matrix interaction, 195 two-body matrix elements and 4 single-particle energies are determined by fitting to 699 energy data in the mass range 47…
We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…
The total atomization energy at absolute zero, (TAE$_0$) of benzene, C$_6$H$_6$, was computed fully {\em ab initio} by means of W2h theory as 1306.6 kcal/mol, to be compared with the experimentally derived value 1305.7+/-0.7 kcal/mol. The…
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…
We study two-body correlations in a spin-balanced ultracold harmonically trapped Fermi gas of $^6$Li atoms in the crossover from the Bardeen-Cooper-Schrieffer (BCS) to the Bose-Einstein-Condensate (BEC) regime. For this, we precisely…
Despite the importance of ligand dissociation energies for computational chemistry, obtaining accurate ab initio reference data is difficult and density-functional methods of uncertain reliability are chosen for feasibility reasons. Here,…
Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) -- often considered the "gold standard" of main-group quantum chemistry -- is inapplicable to three-dimensional metals due to an infrared divergence,…