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

In this paper we take further steps towards developing the separation of variables program for integrable spin chains with gl(N) symmetry. By finding, for the first time, the matrix elements of the SoV measure explicitly we were able to…

We introduce a novel three-body correlation factor that is designed to vanish in the core region around each nucleus and approach a universal two-body correlation factor for valence electrons. The Transcorrelated Hamiltonian is used to…

The description of particles with spin can be attained by using a spin density matrix in high energy reaction. In this paper we present a parametrization of the spin density matrix for spin -3/2 particles in the Cartesian form. Comparing…

Experiments in coherent nuclear and electron magnetic resonance,and quantum computing in general correspond to control of quantum mechanical systems, guiding them from initial to final target states by unitary transformations. The control…

We apply the spectral element method to the determination of scattering and bound states of the multichannel Schr\"odinger equation. In our approach the reaction coordinate is discretized on a grid of points whereas the internal coordinates…

An important requirement for a physical embodiment of a quantum computer is that arbitrary single-qubit operations can be performed. In the case of spin-qubits, this means that arbitrary spin rotations must be possible. Here we demonstrate…

Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electronic structure calculations of atoms. A method is proposed to…

An architecture for a quantum computer is presented in which spins associated with donors in silicon function as qubits. Quantum operations on the spins are performed using a combination of voltages applied to gates adjacent to the spins…

We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…

In a recent publication it has been shown how to generate derivatives with respect to atom coordinates of Slater-Koster matrix elements for the tight binding (TB) modelling of a system. For the special case of a mixed second partial…

This paper presents new approaches for finding the determinant and inverse of a matrix. The choice of pivot selection is kept arbitrary and can be made according to the users need. So the ill conditioned matrices can be handled easily. The…

In this work we present a coupled cluster based approach to the computation of the spin orbit coupling matrix elements. The working expressions are derived from the quadratic response function with the coupled cluster parametrization, using…

Interference is widely regarded as a foundational attribute of quantum mechanics. However, for a given experimental arrangement, interference can either contribute or not contribute to the outcome depending upon the basis in which it is…

We design spin filters for particles with potentially arbitrary spin S (= 1/2, 1, 3/2,....) using a one-dimensional periodic chain of magnetic atoms as a quantum device. Describing the system within a tight-binding formalism we present an…

We present several improvements to the standard Trotter-Suzuki based algorithms used in the simulation of quantum chemistry on a quantum computer. First, we modify how Jordan-Wigner transformations are implemented to reduce their cost from…

We present a fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schr\"odinger equation for diatomic molecules. Our approach…

The matrix element method utilizes ab initio calculations of probability densities as powerful discriminants for processes of interest in experimental particle physics. The method has already been used successfully at previous and current…

The construction of a computer code to calculate the cross sections for the spin-polarized processes e-gamma=>e-gamma,e-gamma-gamma,e-e+e- to order-alpha**3 is described. The code calculates cross sections for circularly-polarized…

The Poisson-Boltzmann equation offers an efficient way to study electrostatics in molecular settings. Its numerical solution with the boundary element method is widely used, as the complicated molecular surface is accurately represented by…

Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…