Related papers: Exploring Biorthonormal Transformations of Pair-Co…
Recently, a microscopically motivated nuclear energy density functional was derived by applying the density matrix expansion to the Hartree-Fock (HF) energy obtained from long-range chiral effective field theory two- and three-nucleon…
In high-energy particle physics, extracting parton distribution functions (PDFs) from lattice quantum chromodynamics (QCD) calculations remains a significant challenge, particularly due to the divergent nature of perturbative expansions at…
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…
Predominantly, harmonic oscillator single-particle wave functions are the choice as a basis in ab-initio nuclear many-body calculations. These wave-functions, although very convenient in order to evaluate the matrix elements of the…
The present study aims at further development of covariant energy density functionals (CEDFs) towards more accurate description of binding energies across the nuclear chart. For the first time, infinite basis corrections to binding energies…
Parametric correlations are studied in several classes of covariant density functional theories (CDFTs) using a statistical analysis in a large parameter hyperspace. In the present manuscript, we investigate such correlations for two…
The need for suitable many or infinite fermion correlation functions to describe some low dimensional strongly correlated systems is discussed. This is linked to the need for a correlated basis, in which the ground state may be postive…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…
Multicomponent methods seek to treat select nuclei, typically protons, fully quantum mechanically and equivalent to the electrons of a chemical system. In such methods, it is well known that due to the neglect of electron-proton…
Mixed orthogonal Laurent polynomials on the unit circle of CMV type are constructed utilizing a matrix of moments and its Gauss--Borel factorization and employing a multiple extension of the CMV ordering. A systematic analysis of the…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
We have carried-out two intermediate coupling frame transformation (ICFT) R-matrix calculations for the electron-impact excitation of C-like Fe $^{20+}$, both of which use the same expansions for their configuration interaction (CI) and…
Neutron-rich isotopes in the sdpf space with Z < 15 require modifications to derived effective interactions to agree with experimental data away from stability. A quantitative justification is given for these modifications due to the weakly…
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electronic structure calculations of atoms. A method is proposed to…
Uvarov-type perturbations for mixed-type multiple orthogonal polynomials on the step line are investigated within a matrix-analytic framework. The transformations considered involve both rational and additive modifications of a rectangular…
The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given…
Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF,…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
We present an implementation of a time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. Chem. Phys. 19, 22008 (2017)] with the full configuration interaction expansion for coupled…