Related papers: Nested Gausslet Basis Sets
Reduced basis methods provide a powerful framework for building efficient and accurate emulators. Although widely applied in many fields to simplify complex models, reduced basis methods have only been recently introduced into nuclear…
We introduce a non perturbative general approximation scheme (NGAS) that can handle interactions of any strength in quantum theory. This approach starts with an input Hamiltonian that can be solved exactly. The interaction effects are then…
We introduce a new framework for the low-energy nuclear structure calculations, which describes the single-particle wave function as a superposition of localized Gaussians. It is a hybrid of the Hartree-Fock and antisymmetrized molecular…
Finite-range numerical atomic orbitals are the basis functions of choice for several first principles methods, due to their flexibility and scalability. Generating and testing such basis sets, however, remains a significant challenge for…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…
The past two decades have seen a revolution in ab initio calculations of nuclear properties. One key element has been the development of a rigorous effective interaction theory, applying unitary transformations to soften the nuclear…
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…
The structure of finite nuclei is investigated by employing an interaction model which is based on the low-momentum interaction $V_{lowk}$. It is supplemented by a density-dependent contact interaction fitted to reproduce the saturation…
We present a basis-set-free approach to the variational quantum eigensolver using an adaptive representation of the spatial part of molecular wavefunctions. Our approach directly determines system-specific representations of qubit…
We present a new and efficient method to obtain a Gamow shell-model basis and matrix elements generated by realistic nucleon-nucleon interactions. We derive a self-consistent Hartree-Fock potential from the renormalized N3LO interaction…
Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed $\mu$Hartree accuracy.…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…
A new scheme of approximation in quantum theory is proposed which is potentially applicable to arbtrary interacting systems. The method consists in in approximating the original Hamiltonian by one corresponding to a suitable exactly…
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
The lowest bound states of the hydrogen negative ion and negative donor systems in a homogeneous magnetic field are investigated theoretically via a full configuration interaction approach with an anisotropic Gaussian basis set. The broad…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
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…
Generating large, non-trivial quantum chemistry test problems with known ground-state solutions remains a core challenge for benchmarking electronic structure methods. Inspired by planted-solution techniques from combinatorial optimization,…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
In this paper, we consider the Dirac-Coulomb equation for many-particles, to describe the interaction between electrons in the system having many electrons. The four-component wave function will expanding into a finite basis-set, using…