相关论文: Optimized Dirac Woods-Saxon basis for covariant de…
Background: The study of additional terms in functionals is relevant to better describe nuclear structure phenomenology. Among these terms, the tensor one is known to impact nuclear structure properties, especially in neutron-rich nuclei.…
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
The nonrelativistic reduction of the self-consistent covariant density functional theory is realized for the first time with the similarity renormalization group (SRG) method. The reduced nonrelativistic Hamiltonian and densities are…
We develop the theory justifying the application of the density-based basis-set correction (DBBSC) method to double-hybrid approximations in order to accelerate their basis convergence. We show that, for the oneparameter double hybrids…
The Dirac equation is solved approximately for the Hulthen potential with the pseudospin symmetry for any spin-orbit quantum number $\kappa$ in the position-dependent mass background. Solutions are obtained reducing the Dirac equation into…
We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method. The present correction, which appropriately vanishes in the complete basis set (CBS) limit, relies on short-range…
We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…
Asymmetric nuclear matter is investigated in the low density region below the nuclear saturation density. Microscopic calculations based on the Dirac Brueckner Hartree-Fock (DBHF) approach with realistic nucleon-nucleon potentials are used…
We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems.…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
A uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional (DF) approximations are considered. The unitary…
Approximate analytical solutions in closed form are obtained for the 5-dimensional Bohr Hamiltonian with the Woods-Saxon potential, taking advantage of the Pekeris approximation and the exactly soluble one-dimensional extended Woods-Saxon…
In this work, we propose an efficient and accurate computational method to evaluate the many-potential $\alpha\left(Z\alpha\right)^{n\ge3}$ vacuum polarization density of hydrogen-like atoms within the finite-basis approximation of the…
This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given…
The covariant Dirac equation in Robertson-Walker space-time is studied under the comoving coordinates. The exact forms of the spatial factor of wave function are respectively acquired in closed, spatially flat, and open universes.
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…