Related papers: An efficient method to evaluate energy variances f…
A quantum Monte Carlo method of determining Jastrow-Slater wave functions for which the energy is stationary with respect to variations in the single-particle orbitals is presented. A potential is determined by a least-squares fitting of…
Results are presented for highly accurate ab initio variational calculation of the rotation - vibration energy levels of H2O2 in its electronic ground state. These results use a recently computed potential energy surface and the variational…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
Low-lying shell model states may be approximated accurately by a sum over products of proton and neutron states. The optimal factors are determined by a variational principle and result from the solution of rather low-dimensional eigenvalue…
Background: The energy weighted sum rules of the single-particle spectral functions provide a quantitative understanding of the fragmentation of nuclear states due to short-range and tensor correlations. Purpose: The aim of this paper is to…
A brief outline of the Lorentz Integral Transform (LIT) method is given. The method is well established and allows to treat reactions into the many-body continuum with bound-state like techniques. The energy resolution that can be achieved…
Recent advances in occupancy extrapolation (OE) show that potential of orbital-occupation based energy functions can describe electronic excitations. Here, the OE method in the particle-hole channel is extended to an effective quasiparticle…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
It is proven that the exact excited-state wave function and energy may be obtained by minimizing the energy expectation value of trial wave functions that are constrained only to have the correct nodes of the state of interest. This…
Treating electron correlation more accurately and efficiently is at the heart of the development of electronic structure methods. In the present work, we explore the use of stochastic approaches to evaluate high-order electron correlation…
The methodology based on the association of the Variational Method with Supersymmetric Quantum Mechanics is used to evaluate the energy states of the confined hydrogen atom.
We use the three-body model and the sudden approximation to compute angular correlations in high-energy fragmentation reactions of two-neutron halos on light targets. The contribution from one-neutron absorption by far dominates over that…
We propose an algorithm for molecular dynamics or Monte Carlo simulations that uses an interpolation procedure to estimate potential energy values from energies and gradients evaluated previously at points of a simplicial mesh. We chose an…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
We show in this note how many electron irreducible representations of the Lorentz group L can be expressed in terms of the sums of Slater determinants and principal minors. In this way the full configuration wave function of quantum…
We systematically investigate different versions of variational perturbation theory by forcing not only the first or second but also higher derivatives of the approximant with respect to the variational parameter to vanish. The choice of…
We compute energy distributions of three particles emerging from decaying many-body resonances. We reproduce the measured energy distributions from decays of two archetypal states chosen as the lowest $0^{+}$ and $1^{+}$-resonances in…
A method for determination of bound state energies for an asymmetric quantum well with an arbitrary shape of the bottom is suggested. It is shown that how the equation determining the energy levels can be easily derived if one knows the…
We evaluate, by means of variational calculations, the bound state energy E_B of a pair of charges located on the surface of a cylinder, interacting via Coulomb potential - e^2 / r . The trial wave function involves three variational…
When protein stability is measured by denaturant induced unfolding the linear extrapolation method is usually used to analyse the data. This method is based on the observation that the change in Gibbs free energy associated with unfolding,…