相关论文: Relativistic quintuple-zeta basis sets for the s b…

In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…

A generalized vector particle theory with the use of an extended set of Lorentz group irredicible representations, including scalar, two 4-vectors, and antisymmetric 2-rang tensor, is investigated. Initial equations depend upon four complex…

We are reinvestigating the hyperfine structure of sodium using a fully relativistic multiconfiguration approach. In the fully relativistic approach, the computational strategy somewhat differs from the original nonrelativistic counterpart…

In recent years, "composite" density-functional-theory-based methods comprising specially optimized combinations of functionals, basis sets, and empirical corrections have become widely used owing to their robustness and computational…

We introduce a setting based on the one-dimensional (1D) nonlinear Schroedinger equation (NLSE) with the self-focusing (SF) cubic term modulated by a singular function of the coordinate, |x|^{-a}. It may be additionally combined with the…

Featuring excellent coherence and operated parallelly, ultracold atoms in optical lattices form a competitive candidate for quantum computation. For this, a massive number of parallel entangled atom pairs have been realized in…

Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction composed of a few hundred optimized…

High-precision calculations of the energy levels of the superheavy element Z=120 are presented. The relativistic Hartree-Fock and configuration interaction techniques are employed. The correlations between core and valence electrons are…

A relativistic mean-field model is used to study the ground-state properties of neutron-rich nuclei. Nonlinear isoscalar-isovector terms, unconstrained by present day phenomenology, are added to the model Lagrangian in order to modify the…

An atomic-orbital basis set framework is presented for carrying out velocity- gauge real-time time-dependent density functional theory (TDDFT) simulations in periodic systems employing range-separated hybrid functionals. Linear optical…

It is well-known that both wavefunction ab initio and DFT calculations on second-row compounds exhibit anomalously slow basis set convergence unless the basis sets are augmented with additional `tight' (high-exponent) $d$ functions, as in…

A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…

A new coordinate system on the tangent space to planar configurations is introduced to simplify some calculations on central configurations and relative equilibria in the $N$-body problem with a homogeneous potential, which includes the…

In the last decades, material discovery has been a very active research field driven by the need to find new materials for many different applications. This has also included materials with heavy elements, beyond the stable isotopes of…

Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…

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…

We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B…

First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…

Variables adapted to the quantum dynamics of spherically symmetric models are introduced, which further simplify the spherically symmetric volume operator and allow an explicit computation of all matrix elements of the Euclidean and…

Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each…