相关论文: Nodal structures of few electron atoms

We study the nodal properties of many-body eigenstates of stationary Schr\"odinger equation that affect the accuracy of real-space quantum Monte Carlo calculations. In particular, we introduce weighted nodal domain averages that provide a…

We study the valence electron of an alkaline atom or a general charged particle with arbitrary spin and with magnetic moment moving in a rotating magnetic field. By using a time-dependent unitary transformation, the Schr\"odinger equation…

For the $S$ states of two-electron atoms, we introduce an exact and unique factorization of the internal eigenfunction in terms of a marginal amplitude, which depends functionally on the electron-nucleus distances $r_1$ and $r_2$, and a…

The Hartree-Fock-Rothaan equations are solved for He-like ions using the iterative self-consistent method. New complete and orthonormal sets of exponential-type orbitals are employed as the basis. These orbitals satisfy the orthonormality…

A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…

We investigate the dynamical properties of asymmetric nuclear matter at low density. The occurrence of new instabilities, that lead the system to a dynamical fragment formation, is illustrated, discussing in particular the charge symmetry…

The time-dependent variational principle is used to optimize the linear and nonlinear parameters of Gaussian basis functions to solve the time-dependent Schrodinger equation in 1 and 3 dimensions for a one-body soft Coulomb potential in a…

Following Ref. [Oriols X 2007 Phys. Rev. Lett., 98 066803], an algorithm to deal with the exchange interaction in non-separable quantum systems is presented. The algorithm can be applied to fermions or bosons and, by construction, it…

Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…

A method of solving the time-dependent Schr\"odinger equation is presented, in which a finite region of space is treated explicitly, with the boundary conditions for matching the wave-functions on to the rest of the system replaced by an…

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…

Understanding the real-time evolution of many-electron quantum systems is essential for studying dynamical properties in condensed matter, quantum chemistry, and complex materials, yet it poses a significant theoretical and computational…

Quantum Monte Carlo methods are powerful numerical tools to accurately solve the Schr\"odinger equation for nuclear systems, a necessary step to describe the structure and reactions of nuclei and nucleonic matter starting from realistic…

The molecular Schr\"odinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear)…

We propose a novel approach to study the topological properties of matter. In this approach, fermionic atoms are placed in an external magnetic field and in a two-dimensional spin-dependent optical lattice (SDOL) created by intersecting…

The nucleon has been used as a laboratory to investigate its own spin structure and Quantum Chromodynamics. New experimental data on nucleon spin structure at low to intermediate momentum transfers combined with existing high momentum…

We derive an exact single-body decomposition of the time-dependent Schroedinger equation for N pairwise-interacting fermions. Each fermion obeys a stochastic time-dependent norm-preserving wave equation. As a first test of the method we…

This work collects the spin-dependent leading-order relativistic and quantum-electrodynamical corrections for the electronic structure of atoms and molecules within the non-relativistic quantum electrodynamics framework. We report the…

Hedin's equations for the electron self-energy and the vertex were originally derived for a many-electron system with Coulomb interaction. In recent years it has been increasingly recognized that spin interactions can play a major role in…

A reliable semi-empirical Hamiltonian for materials simulations must allow electron screening and charge redistribution effects. Using the framework of linear combination of atomic orbitals (LCAO), a self-consistent and…