相关论文: Multidimensional Mesh Approaches to Calculations o…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
The exploration of quantum phases in moir\'e systems has drawn intense experimental and theoretical efforts. The realization of honeycomb symmetry has been a recent focus. The combination of strong interaction and honeycomb symmetry can…
We present a theoretical study of the impact of an electric field combined with a magnetic field on the rotational dynamics of open shell diatomic molecules. Within the rigid rotor approximation, we solve the time-independent Schr\"odinger…
We extend our finite difference time domain method for numerical solution of the Schrodinger equation to cases where eigenfunctions are complex-valued. Illustrative numerical results for an electron in two dimensions, subject to a confining…
The position and momentum probability densities of a multidimensional quantum system are fully characterized by means of the radial expectation values $\langle r^\alpha \rangle$ and $\left\langle p^\alpha \right\rangle$, respectively. These…
Precise solutions of the Hartree-Fock equations for the ground state of the hydrogen molecule are obtained for a wide range of internuclear distances R by means of a two-dimensional fully numerical mesh computational method. The spatial…
A method for constructing semianalytical strongly correlated wave functions for single and molecular quantum dots is presented. It employs a two-step approach of symmetry breaking at the Hartree-Fock level and of subsequent restoration of…
Three-dimensional FLASH radiation-magnetohydrodynamics (radiation-MHD) modeling is carried out to study the hydrodynamics and magnetic fields in the shock-shear derived platform. Simulations indicate that fields of tens of Tesla can be…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
We discuss the strong-field dynamics of HeH+, the simplest stable heteronuclear molecule, focusing on identifying a laser regime for which there is a sufficient dissociation signal for experimental measurement. We numerically solve the…
On the basis of analytic solutions of Schrodinger and Pauli equations for a uniform magnetic field and a single attractive $\delta({\bf r})$-potential the equations for the bound one-active electron states are discussed. It is vary…
Calculations of the magnetic hyperfine structure rely on the input of nuclear properties -- nuclear magnetic moments and nuclear magnetization distributions -- as well as quantum electrodynamic (QED) radiative corrections for high-accuracy…
The spectral line shapes for hydrogen-like heavy ion emitters embedded in strongly correlated two-component electron-ion plasmas are investigated with numerical simulations. For that purpose the microfield fluctuations are calculated by…
The study of highly charged electronic and muonic hydrogen-like ions, provides an intriguing way to probe the internal structure of their atomic nuclei. In this work, we use nuclear structure calculations to accurately calculate the…
Computation of ionic forces using quantum Monte Carlo methods has long been a challenge. We introduce a simple procedure, based on known properties of physical electronic densities, to make the variance of the Hellmann-Feynman estimator…
The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
We obtain analytic solution of the time-independent Schrodinger equation in two dimensions for a charged particle moving in the field of an electric quadrupole. The solution is written as a series in terms of special functions that support…
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and…