相关论文: Optimized Dirac Woods-Saxon basis for covariant de…

A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…

Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…

Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used density functional approximations (DFAs) have systematic…

Time-dependent covariant density functional theory with the successful density functional PCPK1 is developed in a three-dimensional coordinate space without any symmetry restrictions, and benchmark calculations for the 16O + 16O reaction…

We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…

Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN approximation can yield chemical accuracy for pure water in all…

We extend a previously successful discussion of the constrained Schr\"{o}dinger system through the Dirac--Bergmann algorithm to the case of the Dirac field. In order to follow the analogy, first we discuss the classical Dirac field as a…

We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…

We present the first mathematical analysis of stochastic density functional theory (DFT) in the context of the Hartree approximation. We motivate our analysis via the notion of nearly-optimal or $\tilde{O}(n)$ scaling with respect to the…

A two-dimensional, fully numerical approach to the solution of four-component Dirac-Fock equation using the moderately long Hermitian basis of B-splines is applied to H, H2+ and H2 in a strong magnetic field. The geometric parameters,…

We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…

We suggest an alternative mathematical model for the electron in which the dynamical variables are a coframe (field of orthonormal bases) and a density. The electron mass and external electromagnetic field are incorporated into our model by…

The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…

The recently developed localized orbital scaling correction (LOSC) method shows the ability to systematically and size-consistently reduce the delocalization error existing in conventional density functional approximations (DFAs). Applying…

Starting with a bare nucleon-nucleon interaction, for the first time the full relativistic Brueckner-Hartree-Fock equations are solved for finite nuclei in a Dirac-Woods-Saxon basis. No free parameters are introduced to calculate the…

In this paper, we study the statistical evolution of the large-scale structure (LSS), focusing on the joint probability distribution function (PDF) of the coarse-grained cosmic field and its role in constructing effective dynamics. As the…

The Douglas-Kroll transformed Dirac-Coulomb Hamiltonian is used to describe scalar-relativistic effects in solids. A Hartree-Fock approximation with periodic boundary conditions makes it feasible to use methods originally developed for…

Dirac's quantization of the Maxwell theory on non-commutative spaces has been considered. First class constraints were found which are the same as in classical electrodynamics. The gauge covariant quantization of the non-linear equations of…

The relational formalism based on geometrical clocks and Dirac observables in linearized canonical cosmological perturbation theory is used to introduce an efficient method to find evolution equations for gauge invariant variables. Our…

The one-body density matrix is derived within the Extended Thomas-Fermi approximation. This has been done starting from the Wigner-Kirkwood distribution function for a non-local single-particle potential. The links between this new approach…