Related papers: Projected Quasiparticle Theory for Molecular Elect…
The modified HFB (MHFB) theory at finite temperature is derived, which conserves the unitarity relation of the particle-density matrix. This is achieved by constructing a modified quasiparticle-density matrix, where the fluctuation of the…
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…
We present a symmetry projection technique for enforcing rotational and parity symmetries in nuclear-electronic Hartree-Fock wave functions, which treat electrons and nuclei on equal footing. The molecular Hamiltonian obeys rotational and…
Coupled cluster theory is the method of choice for weakly correlated systems. But in the strongly correlated regime, it faces a symmetry dilemma, where it either completely fails to describe the system, or has to artificially break certain…
Projected Hartree-Fock theory (PHF) has a long history in quantum chemistry. PHF is here understood as the variational determination of an N-electron broken symmetry Slater determinant that minimizes the energy of a projected state with the…
We formulate a new scheme of the Hartree-Fock-Bogoliubov mean-field theory applicable to weakly bound and pair correlated deformed nuclei using the coordinate-space Green's function technique. On the basis of a coupled-channel…
The Hartree-Fock-Bogoliubov (HFB) theory is the starting point for treating superconducting systems. However, the computational cost for solving large scale HFB equations can be much larger than that of the Hartree-Fock equations,…
We carry out state-of-the-art optimization of a nuclear energy density of Skyrme type in the framework of the Hartree-Fock-Bogoliubov (HFB) theory. The particle-hole and particle-particle channels are optimized simultaneously, and the…
The coordinate-space representation of the Hartree-Fock-Bogoliubov theory is the method of choice to study weakly bound nuclei whose properties are affected by the quasiparticle continuum space. To describe such systems, we developed a…
Numerical difficulties associated with computing matrix elements of operators between Hartree-Fock-Bogoliubov (HFB) wavefunctions have plagued the development of HFB-based many-body theories for decades. The problem arises from divisions by…
Weakly-bound deformed nuclei have been studied by the Skyrme Hartree-Fock-Bogoliubov (HFB) approach in large coordinate-space boxes. In particular, the box-size dependence of the HFB calculations of weakly-bound deformed nuclei are…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Recently the molecular electronic structure theories for efficiently treating static (or strong) correlation in a black-box manner have attracted much attention. In these theories, a spin projection operator is used to recover the spin…
We have developed a new HFB code that specifically addresses nuclear structure physics near the driplines. The HFB equations are solved on a two-dimensional lattice for axially symmetric even-even nuclei using B-Spline techniques. The…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
We propose a new method to solve the Hartree-Fock-Bogoliubov equations for weakly bound nuclei whose purpose is to improve the treatment of the continuum when a finite range two-body interaction is used. We replace the traditional expansion…
Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…
Calculation of statistical properties of nuclei in a finite-temperature mean-field theory requires projection onto good particle number, since the theory is formulated in the grand canonical ensemble. This projection is usually carried out…
Recently we proposed a particle-number-conserving theory for nuclear pairing [Jia, Phys. Rev. C 88, 044303 (2013)] through the generalized density matrix formalism. The relevant equations were solved for the case when each single-particle…
Combining several techniques, we propose an efficient and numerically reliable method to perform the quantum number projection and configuration mixing for most general mean-field states, i.e., the Hartree-Fock-Bogoliubov (HFB) type product…