相关论文: Projected Hartree-Fock Theory
Partition Density Functional Theory (P-DFT) is a density embedding method that partitions a molecule into fragments by minimizing the sum of fragment energies subject to a local density constraint and a global electron-number constraint. To…
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…
A robust and streamlined method is presented for efficiently extracting spectral diffusion from two-dimensional coherent spectra by employing the projection-slice theorem. The method is based on the optical Bloch equations for a single…
Precise solutions of the Hartree-Fock equations for the ground state of the hydrogen molecule are obtained for a wide range of internuclear distances R by means of a two-dimensional fully numerical mesh computational method. The spatial…
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.…
We investigate pionless effective field theory (\nopieft) with finite-cutoff regularization as a framework for describing few-nucleon systems. This formulation incorporates effective-range effects already at leading order (LO), thereby…
The $\lambda \phi^4$ model in a finite volume is studied within a non-gaussian Hartree-Fock approximation (tdHF) both at equilibrium and out of equilibrium, with particular attention to the structure of the ground state and of certain…
The widely used thermal Hartree-Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is…
The hole--spectral functions and from these the spectroscopic factors have been calculated in an Galilei--invariant way for the ground state wave functions resulting from spherical Hartree--Fock calculations with projection onto zero total…
Traditional ferroelectrics are limited by Neumann's principle, which confines exploration of ferroelectrics within polar point groups. Our recent work [Nat. Commun. 15, 135, (2024)] proposes the concept of fractional quantum…
The phase field crystal (PFC) method has emerged as a promising technique for modeling materials with atomistic resolution on mesoscopic time scales. The approach is numerically much more efficient than classical density functional theory…
The density-constrained time-dependent Hartree-Fock (DC-TDHF) theory is a fully microscopic approach for calculating heavy-ion interaction potentials and fusion cross sections below and above the fusion barrier. We discuss recent…
Here, we review the basic concepts and applications of the phase-field-crystal (PFC) method, which is one of the latest simulation methodologies in materials science for problems, where atomic- and microscales are tightly coupled. The PFC…
States in quantum field theory (QFT) are represented by many-particle wave functions, such that a state describing n particles depends on n spacetime positions. Since a general state is a superposition of states with different numbers of…
We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (M{\o}ller-Plesset, MP) and coupled cluster (CC) theories are used…
Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally-efficient semi-local approximations for the exchange-correlation energy. The accuracy of a semi-local density functional…
We perform particle-number projected mean-field study using the recently developed symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations. Realistic calculations have been performed in sd- and fp-shell nuclei using the shell model…
We report results for the ground state energies and wave functions obtained by projecting spatially unrestricted Hartree Fock states to eigenstates of the total spin and the angular momentum for harmonic quantum dots with $N\leq 12$…
For neutral and positively charged atoms and molecules, we prove the existence of infinitely many Hartree-Fock critical points below the first energy threshold (that is, the lowest energy of the same system with one electron removed). This…
A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…