Related papers: Hybrid gausslet/Gaussian basis sets
In this article we introduce a generalization of the popular DFT+U method based on the extended Hubbard model that includes on-site and inter-site electronic interactions. The novel corrective Hamiltonian is designed to study systems for…
Non-linear Fourier analysis on compact groups is used to construct an orthonormal basis of the physical (gauge invariant) Hilbert space of Hamiltonian lattice gauge theories. In particular, the matrix elements of the Hamiltonian operator…
It is proposed to replace the Higgs boson of the standard model by a Lorentz- and gauge-invariant combination of SU(2) gauge bosons. A pair of Higgs bosons is identified with pairs of gauge bosons by setting their mass Lagrangians equal to…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
We derive the photoionisation cross section in dipole approximation for many-electron atoms and ions for neutron star magnetic field strengths in the range of 10^7 to 10^9 T. Both bound and continuum states are treated in adiabatic…
Double-hybrid density functional theory (DHDFT) offers a pathway to accuracies approaching composite wavefunction approaches like G4 theory. However, the GLPT2 (G{\"o}rling 2nd order perturbation theory) term causes them to partially…
We describe the new version (v3.06h) of the code HFODD that solves the universal nonrelativistic nuclear DFT Hartree-Fock or Hartree-Fock-Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we…
We propose an electron-phonon parameterization which reliably reproduces the geometry and harmonic frequencies of a real system. With respect to standard electron-phonon models, it adds a "double-counting" correction, which takes into…
Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two simple, yet computationally efficient and numerically accurate matrix-algebraic approaches to correct both scalar-relativistic \textit{and} spin-orbit…
Separating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range part can be efficiently computed using the analytical…
Multiconfigurational Hartree-Fock theory is presented and implemented in an investigation of the fragmentation of a Bose-Einstein condensate made of identical bosonic atoms in a double well potential at zero temperature. The approach builds…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
We revisited a model for charmonium hybrid meson with a magnetic gluon [Yu. S. Kalashnikova and A. V. Nefediev, Phys. Rev. D {\bf 77}, 054025 (2008)] and improved the numerical calculations. These improvements support the hybrid meson…
Spectral approximation and variational inducing learning for the Gaussian process are two popular methods to reduce computational complexity. However, in previous research, those methods always tend to adopt the orthonormal basis functions,…
We consider here variational solutions in the Hartree-Fock approximation upon breaking time reversal and axial symmetries. When decomposed on axial harmonic oscillator functions, the corresponding single particle triaxial eigenstates as…
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 main problem in the Hamiltonian formulation of Lattice Gauge Theories is the determination of an appropriate basis avoiding the over-completeness arising from Mandelstam relations. We short-cut this problem using Harmonic analysis on…
Future measurements of primordial non-Gaussianity can reveal cosmologically produced particles with masses of order the inflationary Hubble scale and their interactions with the inflaton, giving us crucial insights into the structure of…
The present article introduces a generalization of the (multisymplectic) Hamiltonian field theory for a Lagrangian density, allowing the formulation of this kind of field theories for variational problem of more general nature than those…
We have optimized the exponents of Gaussian s and p basis functions for the elements H, B-F, and Al-Cl using the pseudopotentials of Goedecker, Teter, and Hutter [Phys. Rev. B 54, 1703 (1996)] by minimizing the total energy of dimers. We…