相关论文: An efficient implementation of Slater-Condon rules
Matrix elements between nonorthogonal Slater determinants represent an essential component of many emerging electronic structure methods. However, evaluating nonorthogonal matrix elements is conceptually and computationally harder then…
The use of Slater-type spinor orbitals in algebraic solution of the Dirac equation is investigated. The one- and two-center integrals constitute the matrix elements arising in generalized eigenvalue equation for one-electron atoms and…
Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction composed of a few hundred optimized…
The definition for the Slater-type orbitals is generalized. Transformation between an orthonormal basis function and the Slater-type orbital with non-integer principal quantum numbers is investigated. Analytical expressions for the linear…
The Slater-type orbital basis with non-integer principal quantum numbers is a physically and mathematically motivated choice for molecular electronic structure calculations in both non-relativistic and relativistic theory. The…
We derive direct single-stage numerical evaluation of the electronic overlap integral between arbitrary atomic orbitals (including STOs). Integration is over cartesian co-ordinates, and replaces previous sums over 'special' functions. The…
Richardson-Gaudin states provide a basis of the Hilbert space for strongly correlated electrons. In this study, optimal expressions for the transition density matrix elements between Richardson-Gaudin states are obtained with a cost…
The Slater orbitals are the natural basis functions in quantum molecular calculations. Three-center repulsion Coulomb-exchange integrals over Slater orbitals are evaluated analytically with arbitrary orbital exponents, first for linear…
We discuss the problem of spin-orbit interaction in a 2D chaotic or diffusive quantum dot in the presence of exchange correlations. Spin-orbit scattering breaks spin rotation invariance, and in the crossover regime between different…
Using the shift-operator technique, a compact formula for the Fourier transform of a product of two Slater-type orbitals located on different atomic centers is derived. The result is valid for arbitrary quantum numbers and was found to be…
We present an extension of the L\"owdin strategy to find arbitrary matrix elements of generic Slater determinants. The new method applies to arbitrary number of fermionic operators, even in the case of a singular overlap matrix.
Although the simulation of quantum chemistry is one of the most anticipated applications of quantum computing, the scaling of known upper bounds on the complexity of these algorithms is daunting. Prior work has bounded errors due to…
We present an efficient numerical method for computing Hamiltonian matrix elements between non-orthogonal Slater determinants, focusing on the most time-consuming component of the calculation that involves a sparse array. In the usual case…
Relativistic correction to the Coulomb interaction is considered for strongly correlated electron orbitals. The atomic representation of the Coulomb-Breit interaction and its physical origin are clarified, to generalize a concept of the…
Single-center two-electron integration is an important core technology in ab initio calculation of atomic and molecular structures. Therefore, this paper reviews and optimizes the method of Zhao et al., and draws a conclusion: Because this…
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…
The performance of quantum algorithms for eigenvalue problems, such as computing Hamiltonian spectra, depends strongly on the overlap of the initial wavefunction and the target eigenvector. In a basis of Slater determinants, the…
A review of methods for finding general expressions for matrix elements (non-diagonal with respect to configurations included) of any one- and two-particle operator for an arbitrary number of shells in an atomic configuration is given.…
I report on an implementation of an algorithm for the automated numerical calculation of spin- and colour-correlated Born matrix elements in QCD. These spin- and colour-correlated matrix elements are needed for NLO calculations in…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…