Related papers: Correlation-consistent Gaussian basis sets for sol…
We show that a Gaussian Process model can be combined with a small number (of order 100) of scattering calculations to provide a multi-dimensional dependence of scattering observables on the experimentally controllable parameters such as…
It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the atomic nature of the small components of…
Conformal symmetry is broken in physical QCD; nevertheless, one can use conformal symmetry as a template, systematically correcting for its nonzero $\beta$ function as well as higher-twist effects. For example, commensurate scale relations…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
Gaussian potentials serve as a valuable tool for the comprehensive modeling of short-range interactions, spanning applications from nuclear physics to the artificial confinement of electrons within quantum dots. This study focuses on…
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…
In a simple model of propagation of asymmetric Gaussian beams in nonlinear waveguides, described by a reduction to ordinary differential eqautions of generalized nonlinear Schrodinger equations (GNLSEs) with cubic-quintic (CQ) and saturable…
We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
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…
In this work, we propose an efficient two-stage algorithm solving a joint problem of correlation detection and partial alignment recovery between two Gaussian databases. Correlation detection is a hypothesis testing problem; under the null…
Gaussian processes (GPs) are a Bayesian machine learning approach widely used to construct surrogate models for the uncertainty quantification of computer simulation codes in industrial applications. It provides both a mean predictor and an…
We present a numerical method for grand canonical density functional theory (DFT) tailored to solid-state systems, employing Gaussian-type orbitals as the primary basis. Our approach directly minimizes the grand canonical free energy using…
Hamiltonian formulation of lattice gauge theories (LGTs) is the most natural framework for the purpose of quantum simulation, an area of research that is growing with advances in quantum-computing algorithms and hardware. It, therefore,…
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…
Dualities are hidden symmetries that map seemingly unrelated physical systems onto each other. The goal of this work is to systematically construct families of Hamiltonians endowed with a given duality and to provide a universal description…
A basis set of generalized nonspherical Gaussian functions (GGTOs) is presented and discussed. As a first example we report on Born-Oppenheimer energies of the hydrogen molecule. Although accurate results have been obtained, we conclude…
This paper develops an in-depth treatment concerning the problem of approximating the Gaussian smoothing and Gaussian derivative computations in scale-space theory for application on discrete data. With close connections to previous…
Gaussian boson sampling (GBS) is a promising protocol for demonstrating quantum computational advantage. One of the key steps for proving classical hardness of GBS is the so-called ``hiding conjecture'', which asserts that one can ``hide''…