相关论文: Fully numerical electronic structure calculations …
A particle-in-cell algorithm is derived with a canonical Poisson structure in the formalism of finite element exterior calculus. The resulting method belongs to the class of gauge-compatible splitting algorithms, which exactly preserve…
We report on a numerical study of the density matrix functional introduced by Lieb, Solovej and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes {\em exactly} the quantum mechanical ground…
A highly anticipated use of quantum computers is the simulation of complex quantum systems including molecules and other many-body systems. One promising method involves directly applying a linear combination of unitaries (LCU) to…
Energy levels, magnetic dipole, and electric quadrupole hyperfine structure of the superheavy element rutherfordium (Rf, $Z$=104) and its first three ions are calculated using a combination of the configuration interaction, coupled-cluster…
In electronic structure calculations, various material properties can be obtained by means of computing the total energy of a system as well as derivatives of the total energy w.r.t. atomic positions. The derivatives, also known as…
We show how to describe the coupling of electrons to non-uniform magnetic fields in the framework of the widely used norm-conserving pseudopotential appro ximation for electronic structure calculations. Our derivation applies to magnetic…
We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…
A major challenge in creating a quantum computer is to find a quantum system that can be used to implement the qubits. For this purpose, deep centers are prominent candidates, and ab initio calculations are one of the most important tools…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
We present a unified variational treatment of the electric quadrupole (E2) matrix elements, Einstein coefficients, and line strengths for general open-shell diatomic molecules in the general purpose diatomic code \Duo. Transformation…
We investigate the energy levels of heteronuclear alkali metal dimers in levels correlating with the lowest rotational level of the ground electronic state, which are important in efforts to produce ground-state ultracold molecules. We use…
The magnetic hyperfine structure constants have been calculated for low-lying levels in neutral gold atom and gold-like ion of mercury taking into account Bohr--Weisskopf (BW) effect. BW effect is represented as a product of atomic and…
Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
The Roothaan and Pople-Nesbet approaches for real atoms are adapted to quantum dots in the presence of a magnetic field. Single-particle Gaussian basis sets are constructed, for each dot radius, under the condition of maximum overlap with…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
A method for calculating the electronic levels in the compact superheavy nuclear quasi-molecules, based on solving the two-center Dirac equation using the multipole expansion of two-center potential, is developed. For the internuclear…
{Full three dimensional static and dynamic mean field calculations using collocation basis splines with a Skyrme type Hamiltonian are described. This program is developed to address the difficult theoretical challenges offered by exotic…