Related papers: Generalised Nonorthogonal Matrix Elements: Unifyin…
The problem of finding a point in the intersection of closed sets can be solved by the method of alternating projections and its variants. It was shown in earlier papers that for convex sets, the strategy of using quadratic programming (QP)…
We have developed a numerical differentiation scheme which eliminates evaluation of overlap determinants in calculating the time-derivative non-adiabatic couplings (TDNACs). Evaluation of these determinants was the bottleneck in previous…
This article generalizes a recently introduced procedure to solve nonlinear systems of equations, radically departing from the conventional Newton-Raphson scheme. The original nonlinear system is first unfolded into three simpler…
Arrow diagram (AD) method (L. Kantorovich and B. Zapol, J. Chem. Phys. \textbf{96}, 8420 (1992); \emph{ibid}, 8427) provides a convenient means of systematic calculation of arbitrary matrix elements, $<\Psi|\hat{O}|\Psi>$, of symmetrical…
In nonadaptive group testing, the main research objective is to design an efficient algorithm to identify a set of up to $t$ positive elements among $n$ samples with as few tests as possible. Disjunct matrices and separable matrices are two…
Decomposition techniques for linear programming are difficult to extend to conic optimization problems with general non-polyhedral convex cones because the conic inequalities introduce an additional nonlinear coupling between the variables.…
We review some recent results on recursion relations which help evaluating arbitrary non-diagonal, radial hydrogenic matrix elements of $r^\lambda$ and of $\beta r^\lambda$ ($\beta$ a Dirac matrix) derived in the context of Dirac…
The semiclassical limit of full non-commutative gauge theory is known as Poisson gauge theory. In this work we revise the construction of Poisson gauge theory paying attention to the geometric meaning of the structures involved and advance…
We find a new quantum system associated with the Wilson Orthogonal Polynomial. In order to establish correspondence between the recent reformulation of quantum mechanic without potential function [1-2] and the convention quantum mechanics,…
Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion. While a recently proposed neural-network-assisted approach…
In this paper combinatorial aspects of normal ordering arbitrary words in the creation and annihilation operators of the q-deformed boson are discussed. In particular, it is shown how by introducing appropriate q-weights for the associated…
Density matrix perturbation theory [Phys. Rev. Lett. Vol. 92, 193001 (2004)] provides an efficient framework for the linear scaling computation of response properties [Phys. Rev. Lett. Vol. 92, 193002 (2004)]. In this article, we generalize…
In a previous paper the generator matrix elements and (dual) vector reduced Wigner coefficients (RWCs) were evaluated via the polynomial identities satisfied by a certain matrix constructed from the $R$-matrix $R$ and its twisted…
The electron repulsion integrals over the Slater-type orbitals with non-integer principal quantum numbers are considered. These integrals are useful in both non-relativistic and relativistic calculations of many-electron systems. They…
Quantum computing offers a promising platform to address the computational challenges inherent in quantum chemistry, and particularly in valence bond (VB) methods, which are chemically appealing but suffer from high computational cost due…
This paper derives new results for the analysis of nonlinear systems by extending contraction theory in the framework of vector distances. A new tool, vector contraction analysis utilizing a notion of the vector-valued norm which evidently…
The Eigendecomposition of quadratic forms (symmetric matrices) guaranteed by the spectral theorem is a foundational result in applied mathematics. Motivated by a shared structure found in inferential problems of recent interest---namely…
We identify Whittaker vectors for $\mathcal{W}_k(\mathfrak{g})$-modules with partition functions of higher Airy structures. This implies that Gaiotto vectors, describing the fundamental class in the equivariant cohomology of a suitable…
The authors in their previous papers obtained compact, arbitrarily accurate expressions for two-center one- and two-electron relativistic molecular integrals expressed over Slater-type orbitals. In this present study, the accuracy limits of…
Addressing both dynamic and static correlation accurately is a primary goal in electronic structure theory. Non-orthogonal configuration interaction (NOCI) is a versatile tool for treating static correlation, offering chemical insights by…