Related papers: Extended M{\o}ller-Plesset perturbation theory for…
Basis set convergence of the Hartree-Fock and the correlation energy is examined for the hydrogen bonded infinite bent chains (HF)_infinity and (HCl)_infinity. We employ series of correlation consistent basis sets up to quintuple zeta…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
We present a perturbative approach within the scope of Kohn-Sham density functional theory (DFT). The method is based on the exact exchange-only optimized effective potential method, and correlation is included via perturbation expansion…
We investigate higher-order corrections to correlators in a general CFT (conformal field theory) with the double-trace $T\bar{T}$ deformation. Standard perturbation theory proves inadequate for this problem due to the intricate…
We numerically examine divergences of the total energy in metallic systems of approximate many-body theories using Hartree--Fock as a reference, including perturbative (M\oller-Plesset, MP), coupled cluster (CC) and configuration…
We present an exact analytic solution for decaying incompressible magnetohydrodynamic (MHD) turbulence. Our solution reveals a dual formulation in terms of two interacting Euler ensembles--one for hydrodynamic and another for magnetic…
We introduce a new type of Gutzwiller variational wavefunction for correlated electrons coupled to phonons, able to treat on equal footing electronic and lattice degrees of freedom. We benchmark the wavefunction in the infinite-$U$…
A phenomenological theory of electric double layer polarization of blocking electrode is presented solving modified Debye-Falkenhagen (MDF) equation for potential, under the impedance boundary condition. The dynamic impedance and…
In this work, we study the extended Falicov-Kimball model at half-filling within the Hartree-Fock approach (HFA) (for various crystal lattices) and compare the results obtained with the rigorous ones derived within the dynamical mean field…
We demonstrate the importance of electron correlation effects in the hyperfine structure constants of many low-lying states in $^{210}$Fr and $^{212}$Fr. This is achieved by calculating the magnetic dipole and electric quadrupole hyperfine…
We perform two types of {\it ab initio} perturbation calculations of effective interactions in the Hartree--Fock (HF) basis instead of the harmonic-oscillator basis: one is called the Brillouin--Wigner (BW) perturbation and another is…
A simple variational displacement phonon basis, obtained through the modified Lang-Firsov (MLF) transformation, is proposed to study the Holstein model.This phonon basis contains only one variational parameter, but capable of describing…
Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…
We investigate hyperfine induced electron spin and entanglement dynamics in a system of two quantum dot spin qubits. We focus on the situation of zero external magnetic field and concentrate on approximation-free theoretical methods. We…
Second-order Moller-Plesset perturbation theory (MP2) provides accurate correlation energies for periodic systems but suffers from finite-size errors (FSEs) that have inverse volume scaling due to the Coulomb kernel singularity in…
We present a practical approach to treat static and dynamical correlation accurately in large multi-configurational systems. The static correlation is accounted for using the spin-flip approach which is well known for capturing static…
Electronic correlated systems are often well described by dynamical mean field theory (DMFT). While DMFT studies have mainly focused hitherto on one-particle properties, valuable information is also enclosed into local two-particle Green's…
Due to the dispersion of optical phonons, long range electron-phonon correlations renormalize downwards the coupling strength in the Holstein model. We evaluate the size of this effect both in a linear chain and in a square lattice for a…
We investigate fractional-charge and fractional-spin errors in range-separated density-functional theory. Specifically, we consider the range-separated hybrid (RSH) method which combines long-range Hartree-Fock (HF) exchange with a…
We report the results of a first-principles study of dissociative electron attachment to H2O. The cross sections are obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by…