相关论文: dftatom: A robust and general Schr\"odinger and Di…
The convergence to the self-consistency in the dynamical-mean-field-theory (DMFT) calculations for models of correlated electron systems can be significantly accelerated by using an appropriate mixing of hybridization functions which are…
We present a systematic method for constructing static, spherically symmetric regular spacetimes in general relativity satisfying the weak energy condition. Our approach relies on physically reasonable assumptions on the matter energy…
Previously derived Lane consistent dispersive coupled-channel optical model for nucleon scattering on $^{232}$Th and $^{238}$U nuclei is extended to describe scattering on even-even actinides with $Z=$90--98. A soft-rotator-model (SRM)…
Discovery of material properties at extremes, which are essential for high energy density physics development, requires the most advanced experimental facilities, theories, and computations. Nowadays it is possible to model properties of…
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…
We present an $R$-matrix Fortran package to solve coupled-channel problems in nuclear physics. The basis functions are chosen as Lagrange functions, which permits simple calculations of the matrix elements. The main input are the coupling…
Drachmann's regularization approach is implemented for floating explicitly correlated Gaussians (fECGs) and molecular systems. Earlier applications of drachmannized relativistic corrections for molecular systems were hindered due to the…
The inverse problem of Kohn-Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
Solution of the momentum space Schr\"odinger equation in the case of deformed fields is being addressed. In particular it is shown that a complete set of single particle states which includes bound, resonant and complex continuum states may…
The high-precision solution of the radial Dirac equation is fundamental to relativistic quantum chemistry, essential for reliable pseudopotential generation and all-electron electronic structure methods. However, standard basis-set…
The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
The aim of the present work is to show how, using the differential calculus associated to Dirichlet forms, it is possible to construct Fredholm modules on post critically finite fractals by regular harmonic structures. The modules are…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
The inclusion of nucleonic exchange energy has been a long-standing challenge for the relativistic density functional theory (RDFT) in nuclear physics. We propose an orbital-dependent relativistic Kohn-Sham density functional theory to…
The results of systematic calculations of isospin-symmetry-breaking corrections to superallowed beta-decays based on the self-consistent isospin- and angular-momentum-projected nuclear density functional theory (DFT) are reviewed with an…
The quality, consistency, and information content of training data is often what determines the practical value of machine-learning models for atomistic simulations. Yet, many widely used electronic-structure databases are assembled having…
We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework. The approach extends multilevel density functional theory…
The series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of exponential type orbitals introduced by the author. Three-center overlap integrals of appearing in these relations…