Related papers: Molecular spectra calculations using an optimized …
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
While pseudospectral (PS) methods can feature very high accuracy, they tend to be severely limited in terms of geometric flexibility. Application of global radial basis functions overcomes this, however at the expense of problematic…
Accurate computation of multiple eigenvalues of quantum Hamiltonians is essential in quantum chemistry, materials science, and molecular spectroscopy. Estimating excited-state energies is challenging for classical algorithms due to…
The paper introduces a new meshfree pseudospectral method based on Gaussian radial basis functions (RBFs) collocation to solve fractional Poisson equations. Hypergeometric functions are used to represent the fractional Laplacian of Gaussian…
The computation of vibrational spectra of diatomic molecules through the exact diagonalization of algebraically determined matrixes based on powers of Morse coordinates is made substantially more efficient by choosing a properly adapted…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
One of the few methods for generating efficient function spaces for multi-D Schrodinger eigenproblems is given by Garashchuk and Light in J.Chem.Phys. 114 (2001) 3929. Their Gaussian basis functions are wider and sparser in high potential…
We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals (NAOs), as implemented in the LibRPA software package. Our…
Because of the significant increase in size and complexity of the networks, the distributed computation of eigenvalues and eigenvectors of graph matrices has become very challenging and yet it remains as important as before. In this paper…
We have developed the quasiparticle self-consistent GW (QSGW) method based on a recently developed mixed basis all-electron full-potential method (the PMT method), which uses the augmented plane waves (APWs) and the highly localized…
Simulating a Gaussian process requires sampling from a high-dimensional Gaussian distribution, which scales cubically with the number of sample locations. Spectral methods address this challenge by exploiting the Fourier representation,…
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…
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynamics methods. Here, we explore the applicability and…
In this paper, we propose a model and algorithm for sparse representing Gaussian molecular surface. The original Gaussian molecular surface is approximated by a relatively small number of radial basis functions (RBFs) with rotational…
Smoothed functional (SF) schemes for gradient estimation are known to be efficient in stochastic optimization algorithms, specially when the objective is to improve the performance of a stochastic system. However, the performance of these…
An algebraic model in terms of a local harmonic boson realization was recently proposed to study molecular vibrational spectra [Zhong-Qi Ma et al., Phys. Rev. A 53, 2173 (1996)]. Because of the local nature of the bosons the model has to…
Quasi-degenerate eigenvalue problems are central to quantum chemistry and condensed-matter physics, where low-energy spectra often form manifolds of nearly degenerate states that determine physical properties. Standard quantum algorithms,…
In the distributed nucleus approximation we represent the singular nucleus as smeared over a smallportion of a Cartesian grid. Delocalizing the nucleus allows us to solve the Poisson equation for theoverall electrostatic potential using a…
A practical and simple stable method for calculating Fourier integrals is proposed, effective both at low and at high frequencies. An approach based on the fruitful idea of Levin, to use of the collocation method to approximate the slowly…
We recently showed that the Dephasing Representation (DR) provides an efficient tool for computing ultrafast electronic spectra and that further acceleration is possible with cellularization [M. \v{S}ulc and J. Van\'i\v{c}ek, Mol. Phys.…