Related papers: Holomorphic Hartree-Fock Theory and Configuration …
The Hamiltonian theory of isomonodromy equations for meromorphic connections with irregular singularities on algebraic curves is constructed. An explicit formula for the symplectic structure on the space of monodromy and Stokes matrices is…
The correlation of odd electrons in graphene turns out to be significant so that the species should be attributed to correlated ones. This finding profoundly influences the computational strategy addressing it to multireference…
In this work, following an holographic approach, we carry out a low energy effective study of a minimal Higgsless model based on SU(2) bulk symmetry broken by boundary conditions, both in flat and warped metric. The holographic procedure…
Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion. While a recently proposed neural-network-assisted approach…
We report Hartree-Fock (HF) based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis;…
We rigorously prove the bifurcation of slow-moving pattern interfaces with general direction in a two-dimensional Swift-Hohenberg-type model close to a Turing instability for a large class of nonlinearities. These interfaces describe the…
In our work we construct a Hamiltonian, whose eigenstates approximate the solutions of the self-consistent Hartree-Fock equations for nonrelativistic atoms and ions. Its eigenvalues are given by completely algebraic expressions and the…
The Laplace-Beltrami problem on closed surfaces embedded in three dimensions arises in many areas of physics, including molecular dynamics (surface diffusion), electromagnetics (harmonic vector fields), and fluid dynamics (vesicle…
A method to solve the Schr\"{o}dinger equation based on the use of constant particle-particle interaction potential surfaces is proposed. The many-body wave function is presented in configuration interaction form with coefficients -…
The density matrix expansion is used to derive a local energy density functional for finite range interactions with a realistic meson exchange structure. Exchange contributions are treated in a local momentum approximation. A generalized…
For arbitrarily large times $T>0$, we prove the uniform-in-$\hbar$ propagation of semiclassical regularity for the solutions to the Hartree$\unicode{x2013}$Fock equation with singular interactions of the form $V(x)=\pm\,|x|^{-a}$ where…
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…
We describe the new version (v2.49t) of the code HFODD which solves the nuclear Skyrme Hartree-Fock (HF) or Skyrme Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have…
A new method is presented to reconstruct the potential of a quantum mechanical many-body system from observational data, combining a nonparametric Bayesian approach with a Hartree-Fock approximation. A priori information is implemented as a…
The Hartree-Fock-Bogoliubov equation for the ground states of even-even atomic nuclei is solved using the canonical representation in the coordinate space for zero range interactions like the Skyrme force. The gradient method is improved…
Simplified Hartree-Fock computations are carried out on the atoms He through Ne, using orthonormalized basis functions for the 1s, 2s and 2p orbitals dependent on three parameters. Using Mathematica with the new Apple M1 chip, computations…
We present a Riemannian optimization framework for Hartree-Fock theory formulated directly in the Sobolev space $H^1$. The orthonormality constraints are interpreted geometrically via infinite-dimensional Stiefel and Grassmann manifolds…
With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this end, we develop a tensor hypercontraction construction with…
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…
Recently it was proposed that asymptotically flat spacetimes have a holographic dual which is an ultra-relativistic conformal field theory. In this paper, we obtain the conformal anomaly for such a theory via the flat-space holography…