Related papers: Implementation of the Linear Method for the optimi…
We present and motivate an efficient way to include orbital dependent many--body correlations in trial wave function of real--space Quantum Monte Carlo methods for use in electronic structure calculations. We apply our new…
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…
We study the convergence analysis of continuous-time dynamical systems associated with optimization methods for strongly convex functions. Recent works have proposed systematic constructions of Lyapunov functions for such analysis, while…
We present a simple and efficient method to optimize within energy minimization the determinantal component of the many-body wave functions commonly used in quantum Monte Carlo calculations. The approach obtains the optimal wave function as…
We present a strongly-coupled immersed-boundary method for flow-structure interaction problems involving thin deforming bodies. The method is stable for arbitrary choices of solid-to-fluid mass ratios and for large body motions. As with…
We prove convergence of a variational formulation of the BDF2 method applied to the non-linear Fokker-Planck equation. Our approach is inspired by the JKO-method and exploits the differential structure of the underlying $L^2$-Wasserstein…
An asymptotic restoration procedure is applied for analyzing bound--state overlap functions, separation energies and single--nucleon spectroscopic factors by means of a model one--body density matrix emerging from the Jastrow correlation…
Within this work, we consider optimization settings for nonlinear, nonstationary fluid-structure interaction. The problem is formulated in a monolithic fashion using the arbitrary Lagrangian-Eulerian framework to set-up the fluid-structure…
A form of Jastrow factor is introduced for use in quantum Monte Carlo simulations of finite and periodic systems. Test data are presented for atoms, molecules, and solids, including both all-electron and pseudopotential atoms. We…
We investigate various analytical and numerical techniques for the coupling of nonlinear hyperbolic systems and, in particular, we introduce here an augmented formulation which allows for the modeling of the dynamics of interfaces between…
An appropriate iterative scheme for the minimization of the energy, based on the variational Monte Carlo (VMC) technique, is introduced and compared with existing stochastic schemes. We test the various methods for the 1D Heisenberg ring…
A high-frequency recovered fully discrete low-regularity integrator is constructed to approximate rough and possibly discontinuous solutions of the semilinear wave equation. The proposed method, with high-frequency recovery techniques, can…
We present new trial wave-functions which include 3-body correlations into the backflow coordinates and a 4-body symmetric potential. We show that our wavefunctions lower the energy enough to stabilize the ground state energies of normal…
Quantum Monte Carlo (QMC) algorithms have long relied on Jastrow factors to incorporate dynamic correlation into trial wave functions. While Jastrow-type wave functions have been widely employed in real-space algorithms, they have seen…
Ab initio calculations play an essential role in our fundamental understanding of quantum many-body systems across many subfields, from strongly correlated fermions to quantum chemistry and from atomic and molecular systems to nuclear…
We developed a new variational method for tensor-optimized antisymmetrized molecular dynamics (TOAMD) for nuclei. In TOAMD, the correlation functions for the tensor force and the short-range repulsion are introduced and used in the power…
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…
The development of the relativistic all-order method where all single, double, and partial triple excitations of the Dirac-Hartree-Fock wave function are included to all orders of perturbation theory led to many important results for study…
Compact and accurate wave functions can be constructed by quantum Monte Carlo methods. Typically, these wave functions consist of a sum of a small number of Slater determinants multiplied by a Jastrow factor. In this paper we study the…
We propose a Jastrow factor for electron-electron correlations that interpolates between the radial symmetry of the Coulomb interaction at short inter-particle distance and the space-group symmetry of the simulation cell at large…