Related papers: Molecular spectra calculations using an optimized …
The family of Green's function methods based on the $GW$ approximation has gained popularity in the electronic structure theory thanks to its accuracy in weakly correlated systems combined with its cost-effectiveness. Despite this,…
We study joint eigenfunctions of the spherical Hecke algebra acting on $L^2(\Gamma_n \backslash G / K)$ where $G = \text{PGL}(3, F)$ with $F$ a non-archimedean local field of arbitrary characteristic, $K = \text{PGL}(3, O)$ with $O$ the…
The convergence of the Rayleigh-Ritz method with nonlinear parameters optimized through minimization of the trace of the truncated matrix is demonstrated by a comparison with analytically known eigenstates of various quasi-solvable systems.…
Conventional quantum chemical solvation theories are based on the mean-field embedding approximation. That is, the electronic wavefunction is calculated in the presence of the mean field of the environment. In this paper a direct quantum…
The multivariate generalized Gaussian distribution (MGGD), also known as the multivariate exponential power (MEP) distribution, is widely used in signal and image processing. However, estimating MGGD parameters, which is required in…
In this paper, we develop a novel class of arbitrarily high-order energy-preserving schemes for the Camassa-Holm equation. With the aid of the invariant energy quadratization approach, the Camassa-Holm equation is first reformulated into an…
The computational cost of quantum algorithms for physics and chemistry is closely linked to the spectrum of the Hamiltonian, a property that manifests in the necessary rescaling of its eigenvalues. The typical approach of using the 1-norm…
We address the count of isolated and embedded eigenvalues in a generalized eigenvalue problem defined by two self-adjoint operators with a positive essential spectrum and a finite number of isolated eigenvalues. The generalized eigenvalue…
The Lagrange-mesh method is an approximate variational approach having the form of a mesh calculation because of the use of a Gauss quadrature. Although this method provides accurate results in many problems with small number of mesh…
Scattered data interpolation schemes using kriging and radial basis functions (RBFs) have the advantage of being meshless and dimensional independent, however, for the data sets having insufficient observations, RBFs have the advantage over…
A deterministic method is proposed for solving the Boltzmann equation. The method employs a Galerkin discretization of the velocity space and adopts, as trial and test functions, the collocation basis functions based on weights and roots of…
Grover's algorithm is a fundamental quantum algorithm that achieves a quadratic speedup for unstructured search problems of size $N$. Recent studies have reformulated this task as a maximization problem on the unitary manifold and solved it…
In this paper, we propose a meshfree method based on the Gaussian radial basis function (RBF) to solve both classical and fractional PDEs. The proposed method takes advantage of the analytical Laplacian of Gaussian functions so as to…
In this paper, we study the Schr\"{o}dinger equation in the semiclassical regime and with multiscale potential function. We develop the so-called constraint energy minimization generalized multiscale finite element method (CEM-GMsFEM), in…
We mainly concerned with a decoupled fractional Laplacian wave equation in this paper. A new time-space domain radial basis function (RBF) collocation method is introduced to solve the fractional wave equation, which describes seismic wave…
Molecular calculations in quantum Monte Carlo frequently employ a mixed basis consisting of contracted and primitive Gaussian functions. While standard basis sets of varying size and accuracy are available in the literature, we demonstrate…
The case of quantum-mechanical system (including electronic molecules) is considered where Hamiltonian allows a separation, in particular by the Faddeev method, of a weakly coupled channel. Width (i.e. the imaginary part) of the resonance…
The atomic motion in molecular crystals, such as high-pressure hydrogen or hybrid organic-inorganic perovskites, is very complex due to quantum anharmonic effects. In addition, these materials accommodate rotational degrees of freedom. All…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and…