相关论文: On Symmetry and the Reality of Holomorphic Hartree…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
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;…
Aspects of holography or dimensional reduction in gravitational physics are discussed with reference to black hole thermodynamics. Degrees of freedom living on Isolated Horizons (as a model for macroscopic, generic, eternal black hole…
Most {\em ab initio} calculations on fullerene molecules have been carried out based on the paradigm of the H\"uckel model. This is consistent with the restricted nature of the independent-particle model underlying such calculations, even…
Evolutionary algorithms for molecular design require computationally efficient yet accurate fitness functions. We systematically benchmark Hartree-Fock and density functional theory for predicting molecular first hyperpolarizability…
We describe the first version (v1.00) of the code HFBRAD which solves the Skyrme-Hartree-Fock or Skyrme-Hartree-Fock-Bogolyubov equations in the coordinate representation within the spherical symmetry. A realistic representation of the…
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…
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…
The ground-state Hartree-Fock (HF) wavefunction of the Hooke's atom is not known in closed form, contrary to the exact solution. The single HF orbital involved has thus far been studied using expansion techniques only, leading to slightly…
The Hartree-Fock (HF) approximation has been an important tool for quantum-chemical calculations since its earliest appearance in the late 1920s, and remains the starting point of most single-reference methods in use today. Intuition…
The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…
We investigate complex versions of the Korteweg-deVries equations and an Ito type nonlinear system with two coupled nonlinear fields. We systematically construct rational, trigonometric/hyperbolic, elliptic and soliton solutions for these…
We investigate by the use of the Martin - Siggia - Rose generating functional technique and the self - consistent Hartree approximation, the dynamics of the ring homopolymer collapse (swelling) following an instantaneous change into a poor…
Symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations are derived using the variational ansatz for the generalized one-body density-matrix in the Valatin form. It is shown that the projected-energy functional can be completely…
We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for…
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…
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…
Spacetime is foamy due to quantum fluctuations. Various gedanken experiments show that distances fluctuate by amounts consistent with the holographic principle, hence the name "holographic quantum foam" (HQF). One important prediction of…
A finite dimensional system with a quadratic Hamiltonian constraint is Dirac quantized in holomorphic, antiholomorphic and mixed representations. A unique inner product is found by imposing Hermitian conjugacy relations on an operator…