Related papers: Exploring new construction schemes for extended-hi…
We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), where the excitation degree (with respect to a given reference determinant) and the seniority number (i.e., the number of unpaired electrons)…
The exponential scaling of complete active space (CAS) and full configuration interaction (CI) calculations limits the ability of quantum chemists to simulate the electronic structures of strongly correlated systems. Herein, we present…
Hierarchy configuration interaction (hCI) has been recently introduced as an alternative configuration interaction (CI) route combining excitation degree and seniority number, which showed to efficiently recover both dynamic and static…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
We analyze two-particle binding factors of H2, LiH, and HeH+ molecules/ions with the help of our original exact diagonalization ab intio (EDABI) approach. The interelectronic correlations are taken into account rigorously within the second…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
We show a new method for analyzing the time evolution of the Schrodinger wave function phi(x,t). We propose the decomposition of the Hamiltonian as: H(t)=Hp(t)+Hc(t), where Hp(t)is the operator which does not change the state and therefore…
The modularity property of the helicity formalism is used to provide amplitude expressions and stage-two spin-correlation functions which can easily be used in direct experimental searches for electro-weak symmetries and dynamics in the…
Contents 1. Creation and annihilation operators for the system of indistinguishable particles 1.1 The permutation group and the states of a system of indistinguishable particles 1.2 Dimension of the Hilbert space of a system of…
Some typical overlap/potential energy integrals which occur in the use of extended Hylleraas-configuration interaction (E-Hy-CI) functions with Slater-type orbital (STO) basis for two-electron atomic structure calculations, have been…
The Einstein-Hilbert (EH) action is peculiar in many ways. Some of the Peculiar features have already been highlighted in literature. In the present article, we have discussed some peculiar features of EH action which has not been discussed…
We present a new parameterization of the trinucleon wavefunction. As a novel feature a separable parameterization for the complete wavefunction is given. In this way any calculation that considers two body forces only is largely simplified.…
The physics of wavefunction collapse from Hilbert space to a classically real spacetime, accompanied by wave-particle duality, is, fundamentally, reduction of the complex psi to reality. We introduce new terminology for new physics. The…
After a discovery of the Higgs boson the next question is what are its couplings. At the LHC there should be many observable channels which can be exploited to measure the relevant parameters in the Higgs sector. Using the SFitter framework…
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site $U$ and inter-site $V$) in the framework of DFT+$U$ and DFT+$U$+$V$. The code does not require the use of…
When considering the problem of forecasting a continuous-time stochastic process over an entire time-interval in terms of its recent past, the notion of Autoregressive Hilbert space processes (ARH) arises. This model can be seen as a…
In this work, a method is described to extend the iterative Hirshfeld-I method, generally used for molecules, to periodic systems. The implementation makes use of precalculated pseudo-potential based charge density distributions, and it is…
We study heat and wave type equations on a separable Hilbert space $\mathcal{H}$ by considering non-local operators in time with any positive densely defined linear operator with discrete spectrum. We show the explicit representation of the…
The method used earlier for analysis of correlated nanoscopic systems is extended to infinite (periodic) s-band like systems described by the Hubbard model and its extensions. The optimized single-particle wave functions contained in the…
We study an evolutionary system of Cahn-Hilliard-Darcy type including mass source and transport effects. The system may arise in a number of physical situations related to phase separation phenomena with convection, with the main and most…