Related papers: Hybrid gausslet/Gaussian basis sets
The Hartree-Fock approximation for bosons employs variational wave functions that are a combination of permanents. These are bosonic counterpart of the fermionic Slater determinants, but with the significant distinction that the…
We present a simple, robust and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on…
Hamiltonian quantum simulation of bosons on digital quantum computers requires truncating the Hilbert space to finite dimensions. The method of truncation and the choice of basis states can significantly impact the complexity of the quantum…
Many modern semiempirical molecular orbital models are built on the neglect of diatomic differential overlap (NDDO) approximation. An in-depth understanding of this approximation is therefore indispensable to rationalize the success of…
Atomic Compton profiles (CPs) are a very important property which provide us information about the momentum distribution of atomic electrons. Therefore, for CPs of heavy atoms, relativistic effects are expected to be important, warranting a…
We study the uniform electron gas with a gap model in the context of density functional theory. Based on this analysis, we construct two local gap models that realize generalized gradient approximation (GGA) correlation functionals…
Machine-learning electronic Hamiltonians achieve orders-of-magnitude speedups over density-functional theory, yet current models omit long-range Coulomb interactions that govern physics in polar crystals and heterostructures. We derive…
Wichmann-Kroll corrections are calculated in both hydrogen-like electronic ions and muonic systems ($Z = \{36$--$92\}$) using two independent methods. The Gaussian finite basis set approach, enhanced with dual basis construction, analytical…
Two recent landmark experiments have performed Gaussian boson sampling (GBS) with a non-programmable linear interferometer and threshold detectors on up to 144 output modes (see Refs.~\onlinecite{zhong_quantum_2020,zhong2021phase}). Here we…
We propose a new method to solve the Hartree-Fock-Bogoliubov equations for weakly bound nuclei whose purpose is to improve the treatment of the continuum when a finite range two-body interaction is used. We replace the traditional expansion…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
One of the few methods for generating efficient function spaces for multi-D Schrodinger eigenproblems is given by Garashchuk and Light in J.Chem.Phys. 114 (2001) 3929. Their Gaussian basis functions are wider and sparser in high potential…
We demonstrate that a direct approach to improving Hamiltonian lattice gauge theory is possible. Our approach is to correct errors in the Kogut-Susskind Hamiltonian by incorporating additional gauge invariant terms. The coefficients of…
The Hartree-Fock-Rothaan equations are solved for He-like ions using the iterative self-consistent method. New complete and orthonormal sets of exponential-type orbitals are employed as the basis. These orbitals satisfy the orthonormality…
We have studied free higher spin gauge fields through an investigation of their Hamiltonian dynamics. Over a flat space-time, their Hamiltonian constraints were identified and solved through the introduction of prepotentials, enjoying both…
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…
Precision measurements of the Higgs mass have become a powerful constraint on models of physics beyond the standard model. We revisit supersymmetric models with Dirac gauginos and study the contributions to the Higgs mass. We calculate the…
A recent paper compares density functional theory results for atomization energies and dipole moments using a multi-wavelet based method with traditional Gaussian basis set results, and concludes that Gaussian basis sets are problematic for…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
We report the three main ingredients to calculate three- and four-electron integrals over Gaussian basis functions involving Gaussian geminal operators: fundamental integrals, upper bounds, and recurrence relations. In particular, we…