Related papers: Systematically convergent method for accurate tota…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
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)…
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…
Beam position monitor (BPM) can easily reinforce the handling of beam orbits and measure the absolute beam position [1]. Its data can be used to optimize and correct beam in both first turn and closed orbit mode. In order to set the…
Quantum chemical calculations (QCC) are computational techniques to analyze the characteristics of molecules. The variational quantum eigensolver (VQE) designed for noisy intermediate-scale quantum (NISQ) computers can be used to calculate…
We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…
The ground state energy of a many-electron system can be approximated by an variational approach in which the total energy of the system is minimized with respect to one and two-body reduced density matrices (RDM) instead of many-electron…
The Bethe-Salpeter equation (BSE) is a reliable model for estimating the absorption spectra in molecules and solids on the basis of accurate calculation of the excited states from first principles. This challenging task includes calculation…
We consider diatomic systems in which the kinetic energy of the electrons is treated in a simple relativistic model. The Born-Oppenheimer approximation is assumed. We investigate questions of stability, deducing bounds on the number $N$ of…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
We propose a state-averaged orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for use on near-term quantum computers. Instead of parameterizing the orbital rotation operator in…
In this paper we develop a numerical method for solving a class of optimization problems known as optimal location or quantization problems. The target energy can be written either in terms of atomic measures and the Wasserstein distance or…
Variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions are used to study the spin-polarized three-dimensional uniform electron fluid. We report ground state VMC and DMC energies…
We report an update and enhancement of the ACONFL (conformer energies of large alkanes [Ehlert, S.; Grimme, S.; Hansen, A. J. Phys. Chem. A 2022, 126, 3521-3535]) dataset. For the ACONF12 (n-dodecane) subset, we report basis set limit…
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…