相关论文: Secondly quantized multi-configurational approach …

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…

We develop a scheme for quantum computation with neutral atoms, based on the concept of "marker" atoms, i.e., auxiliary atoms that can be efficiently transported in state-independent periodic external traps to operate quantum gates between…

We generalize entanglement detection with covariance matrices for an arbitrary set of observables. A generalized uncertainty relation is constructed using the covariance and commutation matrices, then a criterion is established by…

The operator and the functional formulations of the dynamics of constrained systems are explored for determining unambiguously the quantum Hamiltonian of a nonrelativistic particle in a curved space.

We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…

We apply stochastic quantization method to real symmetric matrix-vector models for the second quantization of non-orientable strings, including both open and closed strings. The Fokker-Planck hamiltonian deduces a well-defined…

In the context of non-relativistic quantum field theory, a method is proposed for multiplying field operators at the same spatial point and obtaining regular (i.e. rigorously defined) interaction terms for the Hamiltonian. The basic idea is…

Quantum algorithms for electronic-structure simulations are actively being developed, yet many hybrid quantum-classical approaches are bottlenecked by the measurement overhead associated with large molecular Hamiltonians. Here we introduce…

A framework to calculate two-particle matrix elements for fully antisymmetrized three-cluster configurations is presented. The theory is developed for a scattering situation described in terms of the Algebraic Model. This means that the…

The entanglement of multi-atom quantum states is considered. In order to cancel noise due to inhomogeneous light atom coupling, the concept of matched multi-atom observables is proposed. As a means to eliminate an important form of…

We establish a link between quantum mechanical molecular simulations and the transfer matrix of a molecule. The transfer matrix (T-matrix) of an object provides a complete description of its electromagnetic response. Once the T-matrices of…

A parametrization of density operators for bipartite quantum systems is proposed. It is based on the particular parametrization of the unitary group found recently by Jarlskog. It is expected that this parametrization will find interesting…

We propose a novel framework for fast integral operations by uncovering hidden geometries in the row and column structures of the underlying operators. This is accomplished through the \texttt{Questionnaire} algorithm, an iterative…

We clarify different definitions of the density matrix by proposing the use of different names, the full density matrix for a single-closed quantum system, the compressed density matrix for the averaged single molecule state from an…

We consider the efficient solution of strongly elliptic partial differential equations with random load based on the finite element method. The solution's two-point correlation can efficiently be approximated by means of an…

We study the representation and visualization of finite-dimensional quantum systems. In a generalized Wigner representation, multi-spin operators can be decomposed into a symmetry-adapted tensor basis and they are mapped to multiple…

Algebraic quantum field theory provides a general, mathematically precise description of the structure of quantum field theories, and then draws out consequences of this structure by means of various mathematical tools -- the theory of…

Factorization of quantum mechanical Hamiltonians has been a useful technique for some time. This procedure has been given an elegant description by supersymmetric quantum mechanics, and the subject has become well-developed. We demonstrate…

The spectral decomposition of a symmetric, second-order tensor is widely adopted in many fields of Computational Mechanics. As an example, in elasto-plasticity under large strain and rotations, given the Cauchy deformation tensor, it is a…

A theory of canonical basis for a two-parameter quantum algebra is developed in parallel with the one in one-parameter case. A geometric construction of the negative part of a two-parameter quantum algebra is given by using mixed perverse…