相关论文: Ab Initio Effective One-Electron Potential Operato…

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…

Using a controlled analytic treatment, we derive a model that generically describes cooperative strong electron-phonon interaction (EPI) in one-band and two-band Jahn-Teller (JT) systems. The model involves a {\em next-nearest-neighbor}…

A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…

We combine the electron attachment (EA) and ionization potential (IP) equation-of-motion (EOM) coupled-cluster (CC) approaches with the CC($P$;$Q$) formalism. The resulting methodologies are used to describe the electronic states of several…

The rapid development of deep learning techniques has driven the emergence of a neural network-based variational Monte Carlo method (referred to as FermiNet), which has manifested high accuracy and strong predictive power in the electronic…

We have derived a new method which allows to compute the full and the Pauli reference kinetic potentials for atoms and molecules in a real space representation. This is done by applying the optimized effective potential (OEP) method to…

The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…

A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…

We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression…

The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…

We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…

The effective interaction of downfolded low-energy models for electrons in solids can be obtained by integrating out the high energy bands away from the target band near the Fermi level. Here, we apply the constrained random-phase…

The exchange-only optimized effective potential method is implemented with the use of Slater-type basis functions, seeking for an alternative to the standard methods of solution with some computational advantages. This procedure has been…

The localized operator partitioning method [Y. Khan and P. Brumer, J. Chem. Phys. 137, 194112 (2012)] rigorously defines the electronic energy on any subsystem within a molecule and gives a precise meaning to the subsystem ground and…

The complex absorbing potential (CAP) technique is one of the commonly used Non-Hermitian quantum mechanics approaches for characterizing electronic resonances. CAP combined with various electronic structure methods has shown promising…

We propose an effective model on the basis of a $j$-$j$ coupling scheme to describe local $f$-electron states for realistic values of Coulomb interaction $U$ and spin-orbit coupling $\lambda$, for future development of microscopic theory of…

We discuss an effective field theory (EFT) approach to the computation of fluctuation-induced interactions between particles bound to a thermally fluctuating fluid surface controlled by surface tension. By describing particles as points,…

For the description of an H2 molecule an effective one-electron model potential is proposed which is fully determined by the exact ionization potential of the H2 molecule. In order to test the model potential and examine its properties it…

The inverse Kohn-Sham density-functional theory (inv-KS) for the electron density of the Hartree-Fock (HF) wave function was revisited within the context of the optimized effective potential (HF- OEP). First, it is proved that the exchange…

Partition Density Functional Theory (P-DFT) is a density embedding method that partitions a molecule into fragments by minimizing the sum of fragment energies subject to a local density constraint and a global electron-number constraint. To…