Related papers: Variational projector-augmented wave method: a ful…
The extended boundary condition method can be formulated to study plane-wave scattering by an ellipsoid composed of an orthorhombic dielectric-magnetic material whose relative permittivity dyadic is a scalar multiple of its relative…
In this article we study a coupled system of differential equations with Allen-Cahn type non-linearity. Motivated by physical phenomena one of the unknowns in the system is accompanied by a singular perturbation parameter ${\epsilon}^2$ .…
A partial-wave method is developed to deal with small molecules dominated by a central atom as an extension of earlier single-center methods. In particular, a model potential for the water molecule is expanded over a basis of spherical…
We introduce a variational quantum computing approach for quantum state reconstruction within a discretized logical framework, using experimental measurement data as input. By mapping the reconstruction cost function onto an Ising model,…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
We present an investigation into the use of an explicitly correlated plane wave basis for periodic wavefunction expansions at the level of second-order M{\o}ller-Plesset perturbation theory (MP2). The convergence of the electronic…
The Dirac-Coulomb equation with positive-energy projection is solved using explicitly correlated Gaussian functions. The algorithm and computational procedure aims for a parts-per-billion convergence of the energy to provide a starting…
We present a simple, robust and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on…
In this article, a modification of the rapidly convergent approximation method is proposed to solve a coupled Korteweg-de Vries equations with conformable derivative that govern shallow-water waves. Based on the Leibniz and chain rule of…
We propose a novel projection-based particle method for solving the McKean-Vlasov stochastic differential equations. Our approach is based on a projection-type estimation of the marginal density of the solution in each time step. The…
The Variational Gaussian wavepacket (VGW) method is an alternative to Path Integral Monte-Carlo (PIMC) for the computation of thermodynamic properties of many-body systems at thermal equilibrium. It provides a direct access to the thermal…
The Variational Theory of Complex Rays (VTCR) is an indirect Trefftz method designed to study systems governed by Helmholtz-like equations. It uses wave functions to represent the solution inside elements, which reduces the dispersion error…
The newly developed single trajectory quadrature method is applied to solve the ground state quantum wave function for Coulomb plus linear potential. The general analytic expressions of the energy and wave function for the ground state are…
An application of a quantum wave impedance method for a study of quantum-mechanical systems which con\-tain singular zero-range potentials is considered. It was shown how to reformulate the problem of an investigation of mentioned systems…
We present a technique for optimizing hundreds of thousands of variational parameters in variational quantum Monte Carlo. By introducing iterative Krylov subspace solvers and by multiplying by the Hamiltonian and overlap matrices as they…
The approximate numerical method for a calculation of a quantum wave impedance in a case of a potential energy with a complicated spatial structure is considered. It was proved that the approximation of a real potential by a piesewise…
A powerful method for calculating the eigenvalues of a Hamiltonian operator consists of converting the energy eigenvalue equation into a matrix equation by means of an appropriate basis set of functions. The convergence of the method can be…
We use the Hellman-Feynman (HF) and Hypervirial (HV) theorems, to calculate the perturbative coefficients of the eigenenergies formal series, in the case of the Coulomb potential with a radial linear term and the radial quartic anharmonic…
We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…
Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensional heterostructures. Achieving chemical…