Related papers: Hybrid gausslet/Gaussian basis sets
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…
Following systematically the generalized Hamiltonian approach of Batalin, Fradkin and Tyutin (BFT), we embed the second-class non-abelian SU(2) Higgs model in the unitary gauge into a gauge invariant theory. The strongly involutive…
It is argued that the use of the initial Gaussian energy density profile for hydrodynamics leads to much better uniform description of the RHIC heavy-ion data than the use of the standard initial condition obtained from the Glauber model.…
In this contribution, we extend the hybridization framework for the Hodge Laplacian [Awanou et al., Hybridization and postprocessing in finite element exterior calculus, 2023] to port-Hamiltonian systems describing linear wave propagation…
We suggest an efficient method to resolve electronic cusps in electronic structure calculations by using an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to…
A holographic model of chiral symmetry breaking is used to study the dynamics plus the meson and baryon spectrum of the underlying strong dynamics in composite Higgs models. The model is inspired by top-down D-brane constructions. We…
We extensively develop a method of implementing mean-field calculations for deformed nuclei, using the Gaussian expansion method (GEM). This GEM algorithm has the following advantages: (i) it can efficiently describe the energy-dependent…
We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…
We show how to adapt the quasi-Newton method to the electronic-structure calculations using systematic basis sets. Our implementation requires less iterations than the conjugate gradient method, while the computational cost per iteration is…
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange combined with strictly localized numerical…
In this paper we consider the evaluation of the Araki-Sucher correction for arbitrary many-electron atomic and molecular systems. This contribution appears in the leading order quantum electrodynamics corrections to the energy of a bound…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
We extend a systematic renormalization procedure for quantum field theory to include particle masses and present several applications. We use a Hamiltonian formulation and light-front quantization because this may produce a convergent…
While pseudospectral (PS) methods can feature very high accuracy, they tend to be severely limited in terms of geometric flexibility. Application of global radial basis functions overcomes this, however at the expense of problematic…
The traditional Gaussian basis sets used in modern quantum chemistry lack an electron-nuclear cusp, and hence struggle to accurately describe core electron properties. A recently introduced novel type of basis set, mixed ramp-Gaussians,…
Gaussian quantum mechanics is a powerful tool regularly used in quantum optics to model linear and quadratic Hamiltonians efficiently. Recent interest in qubit-CV hybrid models has revealed a simple, yet important gap in our knowledge,…
We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method. The present correction, which appropriately vanishes in the complete basis set (CBS) limit, relies on short-range…
Microscopically conserving reduced models of many-body systems have a long, highly successful history. Established theories of this type are the random-phase approximation for Coulomb fluids and the particle-particle ladder model for…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
Despite the successes of machine learning methods in physical sciences, prediction of the Hamiltonian, and thus electronic properties, is still unsatisfactory. Here, based on graph neural network architecture, we present an extendable…