相关论文: Projected Hartree-Fock Theory
Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$. Both HF and the local-density-aproximation (LDA)…
Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
Probabilistic Latent Tensor Factorization (PLTF) is a recently proposed probabilistic framework for modelling multi-way data. Not only the common tensor factorization models but also any arbitrary tensor factorization structure can be…
Quantum many-body nuclear dynamics is treated at the mean-field level with the time-dependent Hartree-Fock (TDHF) theory. Low-lying and high-lying nuclear vibrations are studied using the linear response theory. The fusion mechanism is also…
Phase-field approaches to fracture based on energy minimization principles have been rapidly gaining popularity in recent years, and are particularly well-suited for simulating crack initiation and growth in complex fracture networks. In…
We present a very brief description of the Hartree-Fock method in nuclear structure physics, discuss the numerical methods used to solve the self-consistent equations, and analyze the precision and convergence properties of solutions. As an…
We have developed an efficient method for quantum number projection from most general HFB type mean-field states, where all the symmetries like axial symmetry, number conservation, parity and time-reversal invariance are broken. Applying…
We consider the Fermi polaron problem at zero temperature, where a single impurity interacts with non-interacting host fermions. We approach the problem starting with a Frohlich-like Hamiltonian where the impurity is described with…
In a calculation of rotated matrix elements with angular momentum projection, the generalized Wick's theorem may encounter a practical problem of combinatorial complexity when the configurations have more than four quasi-particles (qps).…
The Fractional Fourier Transform (FrFT) has widespread applications in areas like signal analysis, Fourier optics, diffraction theory, etc. The Holomorphic Fractional Fourier Transform (HFrFT) proposed in the present paper may be used in…
Multichannel Quantum Defect Theory (MQDT) is shown to be capable of producing quantitatively accurate results for low-energy atom-molecule scattering calculations. With a suitable choice of reference potential and short-range matching…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
The spherical Hartree-Fock approximation is applied to the $abinitio$ no-core shell model, with a realistic effective nucleon-nucleon interaction in order to investigate the range of its utility. Hartree-Fock results for binding energies,…
We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…
A new version of a Hartree-Fock program is presented that includes extensions for partially filled f-subshells. The program allows the calculation of term dependent Hartree-Fock orbitals and energies in LS coupling for configurations with…
The spectral properties of electrons confined in a wire-like quasi-one-dimensional (1D) elongated quantum dot (EQD) coupler between silicon qubits, are investigated with a newly developed valley-augmented unrestricted Hartree-Fock (va-UHF)…
We review the well-known Hellmann Feynman Theorem (HFT), originally developed for Hermitian systems to facilitate the calculation of forces among the molecules. Our work extends this foundational theorem to the domain of non-Hermitian…
In 1962, Overhauser showed that within Hartree-Fock (HF) the electron gas is unstable to a spin density wave (SDW) instability. Determining the true HF ground state has remained a challenge. Using numerical calculations for finite systems…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…