Related papers: New generation of effective core potentials from c…
Recently, we developed a new method for generating effective core potentials (ECPs) using valence energy isospectrality with explicitly correlated all-electron (AE) excitations and norm-conservation criteria. We apply this methodology to…
We present a new set of correlation-consistent effective core potentials (ccECPs) for selected heavy $s$, $p$, $d$, and $f$-block elements significant in materials science and chemistry (Rb, Sr, Cs, Ba, In, Sb, Pb, Ru, Cd, La, Ce, and Eu).…
We construct correlation-consistent effective core potentials (ccECPs) for a selected set of heavy atoms and f-elements that are of significant current interest in materials and chemical applications, including Y, Zr, Nb, Rh, Ta, Re, Pt,…
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…
Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…
We introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with $4d$, $5d$, $6s$ and $6p$ valence spaces. These ccECPs are given as a sum of spin-orbit averaged…
Recently, we have introduced a new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches. The guiding principle has been the isospectrality of…
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…
We construct a new modification of correlation consistent effective potentials (ccECPs) for late $3d$ elements Cr-Zn with Ne-core that are adapted for efficiency and low energy cut-offs in plane wave calculations. The decrease in accuracy…
The rapid development of deep learning techniques has driven the emergence of a neural network-based variational Monte Carlo method (referred to as FermiNet), which has manifested high accuracy and strong predictive power in the electronic…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
A way to account for correlations between the chemically active (valence) and innermore (core) electrons in the framework of the generalized relativistic effective core potential (GRECP) method is suggested. The "correlated" GRECP's…
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…
We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration interaction quantum Monte Carlo and coupled…
In all applications of Density Functional Theory there is always a degree of one-electron self-interaction error (SIE). Here, we propose a simple self-interaction correction by applying an effective core potential (ECP) that replaces no…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
A scheme is developed for creating pseudopotentials for use in correlated-electron calculations. Pseudopotentials for the light elements H, Li, Be, B, C, N, O, and F, are reported, based on data from high-level quantum chemical…
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…
Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…
We study beryllium dihydride (BeH$_2$) and acetylene (C$_2$H$_2$) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the…