Related papers: Single-site orthogonalization for first-principles…
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…
We construct an algorithm for implementing the discrete wavelet transform by means of matrices in SO_2(R) for orthonormal compactly supported wavelets and matrices in SL_m(R), m > = 2, for compactly supported biorthogonal wavelets. We show…
We propose a scheme for constructing classical spin Hamiltonians from Hunds coupled spin-fermion models in the limit J_H/t \to \infinity. The strong coupling between fermions and the core spins requires self-consistent calculation of the…
We apply the recursive stochastic state selection method, which is a new method for Monte Carlo study we have recently developed, to quantum spin systems with positive definite Hamiltonians. Through numerical studies of two-dimensional…
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules,…
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…
In this paper, a joint transmission coordinated multi-point based non-orthogonal multiple access (JT-COMP NOMA) combined with spatial modulation (SM), termed as JT-COMP NOMA-SM, is proposed to enhance capacity. User capacity and ergodic sum…
Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue…
The kick-one-out (KOO) method is a variable selection method based on a model selection criterion. The method is very simple, and yet it has consistency in variable selection under a high-dimensional asymptotic framework with a specific…
In this paper we consider two a priori very different problems: construction of the eigenstates of the spin chains with non parallel boundary magnetic fields and computation of the partition function for the trigonometric solid-on-solid…
The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the…
Only the chairs can edit This paper investigates the fundamental limits of target position estimation accuracy of joint sensing and communication (JSC) networks comprising several monostatic base stations (BSs) that cooperate to localize…
This paper studies the convergence properties of the inexact Jordan-Kinderlehrer-Otto (JKO) scheme and proximal-gradient algorithm in the context of Wasserstein spaces. The JKO scheme, a widely-used method for approximating solutions to…
The crystalline structure of ground-state orthorhombic SrRuO$_3$ is reproduced by applying hybrid density functional theory scheme to the functionals based on the revised generalized-gradient approximations for solid-state calculations. The…
Resonance based numerical schemes are those in which cancellations in the oscillatory components of the equation are taken advantage of in order to reduce the regularity required of the initial data to achieve a particular order of error…
Recently an efficient numerical method has been developed to implement the constraints of crossing symmetry and unitarity on the operator dimensions and OPE coefficients of conformal field theories (CFT) in diverse space-time dimensions. It…
Opportunistic Spatial Orthogonalization (OSO) is a cognitive radio scheme that allows the existence of secondary users and hence increases the system throughput, even if the primary user occupies all the frequency bands all the time.…
Experiments on ultracold atomic gases have begun to explore lattice effects and thermal fluctuations for two-component bosons with spin-orbit coupling (SOC). Motivated by this, we study a $tJ$ model of strongly correlated lattice bosons,…
Localized atomic orbitals are the preferred basis-set choice for large-scale explicit correlated calculations, and high-quality hierarchical correlation-consistent basis sets are a prerequisite for correlated methods to deliver numerically…
We develop an effective tight-binding Hamiltonian for spin-orbit (SO) interaction in bent carbon nanotubes (CNT) for the electrons forming the $\pi$ bonds between the nearest neighbor atoms. We account for the bend of the CNT and the…