Related papers: Accurate extrapolation of MP2 correlation energies…
X-ray photoelectron spectroscopy (XPS) measures core-electron binding energies (CEBEs) to reveal element-specific insights into chemical environment and bonding. Accurate theoretical CEBE prediction aids XPS interpretation but requires…
By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…
We have developed and benchmarked a new extended basis set for explicitly correlated calculations, namely cc-pV5Z-F12. It is offered in two variants, cc-pV5Z-F12 and cc- pV5Z-F12(rev2), the latter of which has additional basis functions on…
The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
Machine learning offers a powerful framework for validating and predicting atomic mass. We compare three improved neural network methods for representation and extrapolation for atomic mass prediction. The powerful method, adopting a…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently…
Basis set extrapolations are typically rationalized either from analytical arguments involving the partial-wave or principal expansions of the correlation energy in helium-like systems, or from fitting extrapolation parameters to reference…
The many-body expansion (MBE) is an efficient tool which has a long history of use for calculating interaction energies, binding energies, lattice energies, and so on. In the past, applications of MBE to correlation energy have been…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the energies of a…
ADAPT-VQE stands out as a robust algorithm for constructing compact ans\"atze for molecular simulation. It enables to significantly reduce the circuit depth with respect to other methods, such as UCCSD, while achieving higher accuracy and…
We discuss a variational calculation for nuclear shell-model calculations and propose a new procedure for the energy-variance extrapolation (EVE) method using a sequence of the approximated wave functions obtained by the variational…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order M\o ller-Plesset perturbation theory (MP2). In contrast to previous approximation-free MP2 codes, our implementation possesses a…
In ab initio nuclear structure theory, accurately predicting electromagnetic observables, such as moments and transition rates, is essential for a comprehensive understanding of nuclear properties. However, computational limitations and…
We investigate the use of optimized correlation consistent gaussian basis sets for the study of insulating solids with auxiliary-field quantum Monte Carlo (AFQMC). The exponents of the basis set are optimized through the minimization of the…