Related papers: Variational projector-augmented wave method: a ful…
A new highly efficient method is developed for computation of traveling periodic waves (Stokes waves) on the free surface of deep water. A convergence of numerical approximation is determined by the complex singularites above the free…
The success behind many pseudopotential methods, such as the Projected Augmented Waves (PAW) and the Phillips-Kleinman pseudopotential methods, is that these methods are nearly all electron methods in disguise. For the Phillips-Kleinman and…
The present contribution concerns the computation of energy eigenvalues of a perturbed anharmonic coulombic potential with irregular singularities using a combination of the Sinc collocation method and the double exponential transformation.…
We present a quantum algorithm for simulating rovibrational Hamiltonians on fault-tolerant quantum computers. The method integrates exact curvilinear kinetic energy operators and general-form potential energy surfaces expressed in a hybrid…
The pseudospectral method is a powerful tool for finding highly precise solutions of Schr\"{o}dinger's equation for few-electron problems. We extend the method's scope to wave functions with non-zero angular momentum and test it on several…
The combination of relativistic kinematics together with Coulomb or Yukawa potentials is a common place in atomic, nuclear and meson mass phenomenology. In meson spectroscopy, linear and Coulomb-like potentials are the most commonly used…
Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction composed of a few hundred optimized…
In this work we analyze the variational problem emerging from the Gutzwiller approach to strongly correlated systems. This problem comprises the two main steps: evaluation and minimization of the ground state energy $W$ for the postulated…
We prove uniqueness of solutions to the wave map equation in the natural class, namely $ (u, \partial_t u) \in C([0,T); \dot{H}^{d/2})\times C^1([0,T); \dot{H}^{d/2-1})$ in dimensions $d\geq 4$. This is achieved through estimating the…
The projector-augmented wave (PAW) method is one of the approaches that are widely used to approximately treat core electrons and thus to speed-up plane-wave basis set electronic structure calculations. However, PAW involves approximations…
We present the numerical code TAURUS_vap that solves the variation after particle-number projection equations for symmetry-unrestricted real Bogoliubov quasiparticle states represented in a spherical harmonic oscillator basis. The model…
The particle number projection method is formulated for density dependent forces and in particular for the finite range Gogny force. Detailed formula for the projected energy and its gradient are provided. The problems arising from the…
Molecule- and particle-based simulations provide the tools to test, in microscopic detail, the validity of classical nucleation theory. In this endeavour, determining nucleation mechanisms and rates for phase separation requires an…
The calculation of excited state energies of electronic structure Hamiltonians has many important applications, such as the calculation of optical spectra and reaction rates. While low-depth quantum algorithms, such as the variational…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
Numerical calculations of the electron self-energy without any expansion in the binding nuclear field are required in order to match the rapidly advancing precision of experimental spectroscopy. For the lightest elements, particularly…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
Considered here is an efficient technique to compute approximate profiles of solitary wave solutions of fractional Korteweg-de Vries equations. The numerical method is based on a fixed-point iterative algorithm along with extrapolation…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the…