相关论文: On Symmetry and the Reality of Holomorphic Hartree…
The phenomenon of shape coexistence is discussed within the self-consistent Hartree-Fock method and the nuclear shell model. The occurrence of the coexisting configurations with different intrinsic shapes is traced back to the properties of…
The ever increasing size and complexity of data coming from simulations of cosmic structure formation demands equally sophisticated tools for their analysis. During the past decade, the art of object finding in these simulations has hence…
In the present study we generalize the self-consistent Hartree-Fock-Bogoliubov (HFB) theory formulated in the coordinate space to the case which incorporates an arbitrary mixing between protons and neutrons in the particle-hole (p-h) and…
In this paper we study the Hartree-Fock type system as follows: \begin{equation*} \left\{ \begin{array}{ll} -\Delta u+V\left( x\right) u+\rho \left( x\right) \phi _{\rho ,\left(u,v\right) }u=\left\vert u\right\vert ^{p-2}u+\beta \left\vert…
We study the Hartree-Fock model for pseudorelativistic atoms, that is, atoms where the kinetic energy of the electrons is given by the pseudorelativistic operator \sqrt{(pc)^2+(mc^2)^2}-mc^2. We prove the existence of a Hartree-Fock…
The requirement for solving nonlinear algebraic equations is ubiquitous in the field of electric power system simulations. While Newton-based methods have been used to advantage, they sometimes do not converge, leaving the user wondering…
In this paper we analyze a recently proposed approach for the construction of antisymmetric functions for atomic and molecular systems. It is based on the assumption that the main problems with Hartree-Fock wavefunctions stem from their…
In this article, we demonstrate the restricted Hartree-Fock electronic structure computation of the molecule $H_3^+$ through computational algebra. We approximate the Hartree-Fock total energy by a polynomial composed of LCAO coefficients…
We explore the far from equilibrium response of a holographic superfluid using the AdS/CFT correspondence. We establish the dynamical phase diagram corresponding to quantum quenches of the order parameter source field. We find three…
In this paper we study the Hartree-Fock type system as follows: \begin{equation*} \left\{ \begin{array}{ll} -\Delta u+u+\lambda \phi _{u,v}u=\left\vert u\right\vert ^{p-2}u+\beta \left\vert v\right\vert ^{\frac{p}{2}}\left\vert u\right\vert…
Accurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical reactions. Conventional electronic structure methods, including…
We describe a method of solving the nuclear Skyrme-Hartree-Fock problem by using a deformed Cartesian harmonic oscillator basis. The complete list of expressions required to calculate local densities, total energy, and self-consistent…
We consider symmetry-projected Hartree--Fock trial wave functions in constrained-path Monte Carlo (CPMC) calculations. Previous CPMC calculations have mostly employed Hartree--Fock (HF) trial wave functions, restricted or unrestricted. The…
A wide class of models, built of the three component unit vector field living in the (3+1) Minkowski space-time, which break explicitly global O(3) symmetry are discussed. The symmetry breaking occurs due to the so-called dielectric…
The Hartree-Fock equation which is the Euler-Lagrange equation corresponding to the Hartree-Fock energy functional is used in many-electron problems. Since the Hartree-Fock equation is a system of nonlinear eigenvalue problems, the study of…
HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifying…
The holostar is an exact spherically symmetric solution to the field equations of general relativity with anisotropic interior pressure. Its properties are similar to a black hole. It has an internal temperature inverse proportional to the…
Wigner molecules formed at high magnetic fields in circular and elliptic quantum dots are studied by exact diagonalization (ED) and unrestricted Hartree-Fock (UHF) methods with multicenter basis of displaced lowest Landau level wave…
This study presents an evaluation of derivative-free optimization algorithms for the direct minimization of Hartree-Fock-Roothaan energy functionals involving nonlinear orbital parameters and quantum numbers with noninteger order. The…
Background: The symmetry-unrestricted Hartree-Fock-Bogoliubov (HFB) simulation is important for describing various quantum many-body systems. However, the HFB problem in Cartesian coordinate space is numerically challenging. Purpose: For…