相关论文: Effective Core Potentials for calculations of cont…
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…
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…
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 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…
UKRmol+ is a new implementation of the UK R-matrix electron-molecule scattering code. Key features of the implementation are the use of quantum chemistry codes such as Molpro to provide target molecular orbitals; the optional use of mixed…
Electron-atom collisions in warm dense plasmas are crucial for astrophysics and controlled fusion research, where calculating short-range scattering matrices under screening plasma potentials is essential. While electron-neutral atom…
We present a new extension of the UKRmol electron-molecule scattering code suite, which allows one to compute ab initio photoionization and photorecombination amplitudes for complex molecules, resolved both on the molecular alignment…
The concept of the effective one-electron potentials (OEP) has been useful for many decades in efficient description of electronic structure of chemical systems, especially extended molecular aggregates such as interacting molecules in…
Generalized relativistic effective core potential (GRECP) calculations of spectroscopic constants of the HgH molecule ground and low excited states and the HgH+ cation ground state are carried out, with correlation included by the…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
Advanced computational tools that describe the interaction of electrons with structured nanophotonic materials are crucial for theoretical predictions, specific design tasks, and the interpretation of experimental results. These tools open…
In calculations of heavy-atom molecules with the shape-consistent Relativistic Effective Core Potential (RECP), only valence and some outer-core shells are treated explicitly, the shapes of spinors are smoothed in the atomic core regions…
Very recently, we have introduced correlation consistent effective core potentials (ccECPs) derived from many-body approaches with the main target being its use in explicitly correlated methods but also in mainstream approaches. The ccECPs…
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…
The Generalized Relativistic Effective Core Potential (GRECP) method is described which allows one to simulate Breit interaction and finite nuclear models by an economic way and with high accuracy. The corresponding GRECPs for the uranium,…
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 present a spectral finite-element formulation of the optimized effective potential (OEP) method for atomic structure calculations in the random phase approximation (RPA). In particular, we develop a finite-element framework that employs…
We develop a simple model of shape resonances in electron-molecule collisions that is based on the modified effective-range expansion and analytical solutions of the Schrodinger equation for the long-range part of the interaction potential.…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
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…