Related papers: Numerical atomic orbitals for linear scaling
Relativistic quintuple-zeta basis sets for the p elements are presented. The basis sets for the occupied spinors were optimized at the Dirac-Coulomb self-consistent field (SCF) level on the ground configurations. Valence and core…
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…
Sphere packings are essential to the development of physical models for powders, composite materials, and the atomic structure of the liquid state. There is a strong scientific need to be able to assess the fit of packing models to data,…
Connecting multiple smaller qubit modules by generating high-fidelity entangled states is a promising path for scaling quantum computing hardware. The performance of such a modular quantum computer is highly dependent on the quality and…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
We present a method to determine the equilibrium geometry of large atomistic systems with linear scaling. It is based on a separate treatment of long and short wavelength components of the forces. While the rapidly varying part is handled…
Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…
Rescattering electrons offer great potential as probes of molecular properties on ultrafast timescales. The most famous example is molecular tomography, in which high harmonic spectra of oriented molecules are mapped to ``tomographic…
Ab initio no-core configuration interaction (NCCI) calculations for the nuclear many-body problem have traditionally relied upon an antisymmetrized product (Slater determinant) basis built from harmonic oscillator orbitals. The accuracy of…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
Achieving high-fidelity control of quantum systems is essential for realization of a practical quantum computer. Composite pulse sequences which suppress different types of errors can be nested to suppress a wide variety of errors but the…
This paper provides a survey of spherical designs and their applications, with a particular emphasis on the perspective of ``numerical analysis''. A set \(X_N\) of \(N\) points on the unit sphere \(\mathbb{S}^d\) is called a…
In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic ($B$ field)…
Rotation symmetric bosonic codes are an attractive encoding for qubits into oscillator degrees of freedom, particularly in superconducting qubit experiments. While these codes can tolerate considerable loss and dephasing, they will need to…
A numerical method to build an orthonormal basis of properly symmetrized hyperspherical harmonic functions is developed. As a part of it, refined algorithms for calculating the transformation coefficients between hyperspherical harmonics…
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…
Solving atomic nuclei from first principles places enormous demands on computational resources, which grow exponentially with increasing number of particles and the size of the space they occupy. We present first quantum simulations based…
The decomposition of large unitary matrices into smaller ones is important, because it provides ways to realization of classical and quantum information processing schemes. Today, most of the methods use planar meshes of tunable two-channel…
Simulations of scattering processes are essential in understanding the physics of our universe. Computing relevant scattering quantities from ab initio methods is extremely difficult on classical devices because of the substantial…
The nuclear shell model is one of the prime many-body methods to study the structure of atomic nuclei, but it is hampered by an exponential scaling on the basis size as the number of particles increases. We present a shell-model quantum…