相关论文: An efficient implementation of Slater-Condon rules

Quantum Monte Carlo (QMC) methods are often used to calculate properties of many body quantum systems. The main cost of many QMC methods, for example the variational Monte Carlo (VMC) method, is in constructing a sequence of Slater matrices…

We give a formula for the determinant of an $n\times n$ matrix with entries from a commutative ring with unit. The formula can be evaluated by a "straight-line program" performing only additions, subtractions and multiplications of ring…

A simple method is outlined for analytic evaluation of the basic 2-electron atomic integral with integrand containing products of atomic s-type Slater orbitals and exponentially correlated function of the form $r_{ij}…

This paper presents a matrix-free approach for implementing the shifted boundary method (SBM) in finite element analysis. The SBM is a versatile technique for solving partial differential equations on complex geometries by shifting boundary…

Ozdogan (Int. J. Quantum Chem., 92 (2003) 419) published formulas for evaluating the multielectron multicenter molecular integrals over Slater-type orbitals (STOs). It is demonstrated that the formulas presented in this work are not…

Quantum sensors based on individual spins provide unprecedented access to local magnetic fields in condensed matter, chemistry, and biology, with solid-state defect spins emerging as the leading platform. However, their molecular-sensing…

We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational…

If one has to attain high accuracy over long timescales during the numerical computation of the N-body problem, the method called Lie-integration is one of the most effective algorithms. In this paper we present a set of recurrence…

The tensorial form of the spin-other-orbit interaction operator in the formalism of second quantization is presented. Such an expression is needed to calculate both diagonal and off-diagonal matrix elements according to an approach, based…

In this paper, which constitutes the first part of the series, we consider calculation of two-centre Coulomb and hybrid integrals over Slater-type orbitals (STOs). General formulae for these integrals are derived with no restrictions on the…

Light-atom chromophores can display properties often associated with heavy-atom compounds, such as intersystem crossing leading to phosphorescence and singlet oxygen generation, yet their use remains comparatively underexplored. Here, we…

We perform a Nf = 2 + 1 lattice QCD simulation to determine the quark spin fractions of hadrons using the Feynman-Hellmann theorem. By introducing an external spin operator to the fermion action, the matrix elements relevant for quark spin…

Lattice rules and polynomial lattice rules are quadrature rules for approximating integrals over the $s$-dimensional unit cube. Since no explicit constructions of such quadrature methods are known for dimensions $s > 2$, one usually has to…

Matrix functions are utilized to rewrite smooth spectral constrained matrix optimization problems as smooth unconstrained problems over the set of symmetric matrices which are then solved via the cubic-regularized Newton method. A…

We suggest a numerical integration procedure for solving the equations of motion of certain classical spin systems which preserves the underlying symplectic structure of the phase space. Such symplectic integrators have been successfully…

Quantum-chemical multi-configurational methods are required for a proper description of static electron correlation, a phenomenon inherent to the electronic structure of molecules with multiple (near-)degenerate frontier orbitals. Here, we…

Quantum algorithms are well-suited to calculate estimates of the energy spectra for spin lattice systems. These algorithms are based on the efficient calculation of the discrete Fourier components of the density of states. The efficiency of…

We introduce a complete transformation rule set and a minimal equation set for controlled-NOT (CNOT)-based quantum circuits. Using these rules, quantum circuits that compute the same Boolean function are reduced to the same normal form. We…

We present a symplectic integrator, based on the canonical midpoint rule, for classical spin systems in which each spin is a unit vector in $\mathbb{R}^3$. Unlike splitting methods, it is defined for all Hamiltonians, and is…

A quantum compiler is a software program for decomposing ("compiling") an arbitrary unitary matrix into a sequence of elementary operations (SEO). The author of this paper is also the author of a quantum compiler called Qubiter. Qubiter…