Related papers: A new generation of effective core potentials: sel…
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…
Compound-tunable embedding potential (CTEP) method is proposed. A fragment of some chemical compound, "main cluster" in the present paper, is limited by boundary anions such that the nearest environmental atoms are cations. The CTEP method…
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…
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,…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
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…
Exceptional points (EPs) are degeneracies of non-Hermitian systems, where both eigenvalues and eigenvectors coalesce. Classical and quantum systems exhibiting high-order EPs have recently been identified as fundamental building blocks for…
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…
The motivation of our current research is to devise motion planners for legged locomotion that are able to exploit the robot's actuation capabilities. This means, when possible, to minimize joint torques or to propel as much as admissible…
Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals…
The next generation of circular high energy collider is expected to be a lepton collider, FCC-ee at CERN or CEPC in China. However, the civil engineering concepts foresee to equip these colliders with bigger detector caverns than one would…
We establish robust exponential convergence for $rp$-Finite Element Methods (FEMs) applied to fourth order singularly perturbed boundary value problems, in a \emph{balanced norm} which is stronger than the usual energy norm associated with…
Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the…
Modern challenges arising in the fields of theoretical and experimental physics require new powerful tools for high-precision electronic structure modelling; one of the most perspective tools is the relativistic Fock space coupled cluster…
A method to simulate local properties and processes in crystals with impurities via constructing cluster models within the frame of the compound-tunable embedding potential (CTEP) and highly-accurate {\it ab initio} relativistic…
The recent paper of M.Dolg is discussed and his critical remarks with respect to the Generalized Relativistic Effective Core Potential (GRECP) method are shown to be incorrect. Some main features of GRECP are discussed as compared with the…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
We propose and develop the complex scaled multiconfigurational spin-tensor electron propagator (CMCSTEP) technique for theoretical determination of resonance parameters with electron-atom/molecule systems including open-shell and highly…
We propose large-core correlation-consistent pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…