Related papers: Transcorrelated Methods Applied to Second Row Elem…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
The impact of applying state-of-the-art tensor factorization techniques to modern nuclear Hamiltonians derived from chiral effective field theory is investigated. Subsequently, the error induced by the tensor decomposition of the input…
Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals…
The current study extends previous analytical and numerical solutions of chronopotentiometric response of one-dimensional systems consisting of three layers to the more realistic two-dimensional heterogeneous ion-permselective medium. An…
The present work introduces a new form of explicitly correlated factor in the context of the transcorrelated methods. The new correlation factor is obtained from the r 12 $\approx$ 0 mathematical analysis of the transcorrelated Hamiltonian,…
Transcorrelated coupled cluster and distinguishable cluster methods are presented. The Hamiltonian is similarity transformed with a Jastrow factor in the first quantisation, which results in up to three-body integrals. The coupled cluster…
Strongly correlated electrons on an Apollonian network are studied using the Hubbard model. Ground-state and thermodynamic properties, including specific heat, magnetic susceptibility, spin-spin correlation function, double occupancy and…
We present an implementation and analysis of a stochastic high performance algorithm to calculate the correlation energy of three dimensional periodic systems in second-order M{\o}ller-Plesset perturbation theory (MP2). In particular we…
A new method for analyzing second-order phase transitions is presented and applied to the polaronic system La$_{0.7}$Ca$_{0.3}$MnO$_{3}$. It utilizes heat capacity and thermal expansion data simultaneously to correctly predict the critical…
The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…
Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…
Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at…
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…
The macroscopic quantizations of matter into macro-atoms and radiant and thermal energies into r- and k-energy packets initiated in Paper I is completed with the definition of transition probabilities governing energy flows to and from the…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
We use a high-temperature expansion to explore spin correlations around a single hole in a two- dimensional lattice filled with a hard-core two component bose gas. We find that the spins around the hole develop ferromagnetic order and…
Quantum periodic cluster methods for strongly correlated electron systems are reformulated and developed. The reformulation and development are based on a canonical transformation which periodizes the fermions in the cluster space. The…
Hamiltonian models based on a localized basis set are widely used in condensed matter physics, as, for example, for the calculation of electronic structures or transport properties. The presence of a weak and homogeneous magnetic field can…
Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently…