Related papers: A lower scaling four-component relativistic couple…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order M\o ller-Plesset perturbation theory (MP2). In contrast to previous approximation-free MP2 codes, our implementation possesses a…
An efficient technique to generate ensembles of spins that are highly polarized by external magnetic fields is the Holy Grail in Nuclear Magnetic Resonance (NMR) spectroscopy. Since spin-half nuclei have steady-state polarization biases…
This paper aims at developing a clustering approach with spectral images directly from CASSI compressive measurements. The proposed clustering method first assumes that compressed measurements lie in the union of multiple low-dimensional…
Sparse linear prediction methods suffer from decreased prediction accuracy when the predictor variables have cluster structure (e.g. there are highly correlated groups of variables). To improve prediction accuracy, various methods have been…
While coupled cluster theory accurately models weakly correlated quantum systems, it often fails in the presence of strong correlations where the standard mean-field picture is qualitatively incorrect. In many cases, these failures can be…
We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the…
An approach to special relativistic dynamics using the language of spinors and twistors is presented. Exploiting the natural conformally invariant symplectic structure of the twistor space, a model is constructed which describes a…
Downfolding coupled cluster (CC) techniques have recently been introduced into quantum chemistry as a tool for the dimensionality reduction of the many-body quantum problem. As opposed to earlier formulations in physics and chemistry based…
A differential cluster variation method (DCVM) is proposed for analysis of spinoidal decomposition in alloys. In this method, lattice symmetry operations in the presence of an infinitesimal composition gradient are utilized to deduce the…
Quantum chemical methods dealing with challenging systems while retaining low computational costs have attracted attention. In particular, many efforts have been devoted to developing new methods based on the second-order perturbation that…
Subspace clustering is to find underlying low-dimensional subspaces and cluster the data points correctly. In this paper, we propose a novel multi-view subspace clustering method. Most existing methods suffer from two critical issues.…
In electronic structure theory, restricted single-reference coupled cluster (CC) captures weak correlation but fails catastrophically under strong correlation. Spin-projected unrestricted Hartree-Fock (SUHF), on the other hand, misses weak…
We propose a symmetric low-rank representation (SLRR) method for subspace clustering, which assumes that a data set is approximately drawn from the union of multiple subspaces. The proposed technique can reveal the membership of multiple…
The relativistic four-quark equations are found in the framework of the dispersion relation technique. The solutions of these equations using the method based on the extraction of leading singularities of the amplitudes are obtained. The…
When utilizing a cluster decomposible relativistic scattering formalism, it is most convenient that the covariant field equations take on a linear form with respect to the energy and momentum dispersion on the fields in the manner given by…
Spectral clustering is one of the most popular clustering methods. However, the high computational cost due to the involved eigen-decomposition procedure can immediately hinder its applications in large-scale tasks. In this paper we use…
This paper presents the derivation of a kinetic-balance condition for explicitly correlated basis functions employed in semi-classical relativistic calculations. Such a condition is important to ensure variational stability in algorithms…
The recent quantum information boom has effected a resurgence of interest in unitary coupled cluster (UCC) theory. Our group's interest in local energy landscapes of unitary ans\"atze prompted us to investigate the classical approach of…
A low-rank transformation learning framework for subspace clustering and classification is here proposed. Many high-dimensional data, such as face images and motion sequences, approximately lie in a union of low-dimensional subspaces. The…