相关论文: Relativistic Cholesky-decomposed density matrix MP…
Some new rigorous perturbation bounds for the generalized Cholesky factorization with normwise or componentwise perturbations in the given matrix are obtained, where the componentwise perturbation has the form of backward rounding error for…
The direct variational optimization of the two-electron reduced density matrix (2RDM) can provide a reference-independent description of the electronic structure of many-electron systems that naturally captures strong or nondynamic…
Most dark energy models have the $\Lambda$CDM as their limit, and if future observations constrain our universe to be close to $\Lambda$CDM Bayesian arguments about the evidence and the fine-tuning will have to be employed to discriminate…
Magnetic Particle Imaging (MPI) is a tomographic imaging modality capable of real-time, high-sensitivity mapping of superparamagnetic iron oxide nanoparticles. Model-based image reconstruction provides an alternative to conventional methods…
Matrix Product Operators (MPOs) are at the heart of the second-generation Density Matrix Renormalisation Group (DMRG) algorithm formulated in Matrix Product State language. We first summarise the widely known facts on MPO arithmetic and…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
The discretization of the double-layer potential integral equation for the interior Dirichlet Laplace problem in a domain with smooth boundary results in a linear system that has a bounded condition number. Thus, the number of iterations…
We develop a quartic-scaling implementation of coupled-cluster singles and doubles based on low-rank tensor hypercontraction (THC) factorizations of both the electron repulsion integrals (ERIs) and the doubles amplitudes. This extends our…
Roles of electron correlation effects in the determination of attachment energies, magnetic dipole hyperfine structure constants and electric dipole (E1) matrix elements of the low-lying states in the singly charged cadmium ion (Cd$^+$)…
We have implemented relativistic formulations of DIP-EOMCCSD and DIP-EOMCCSDT within the 1eX2C and DC-, DCG-, and DCB-X2C frameworks. Direct comparisons against full 4c-DIP-EOMCCSD calculations show excellent agreement with…
The $\Delta$NO two-electron density matrix (2-RDM) and energy expression are derived from a multideterminantal wave function. The approximate $\Delta$NO 2-RDM is combined with an on-top density functional and a double-counting correction to…
We study structure formation in alternative cosmological models constrained by background observations, including $\Lambda$CDM, wCDM, the Chevallier-Polarski-Linder parametrisation and a flexible Chebyshev expansion of the dark energy…
In this paper we present a method for matrix inversion based on Cholesky decomposition with reduced number of operations by avoiding computation of intermediate results; further, we use fixed point simulations to compare the numerical…
The SPARKLING algorithm was originally developed for accelerated 2D magnetic resonance imaging (MRI) in the compressed sensing (CS) context. It yields non-Cartesian sampling trajectories that jointly fulfill a target sampling density while…
We study the capture of galactic dark matter particles (DMP) in two-body and few-body systems with a symplectic map description. This approach allows modeling the scattering of $10^{16}$ DMPs after following the time evolution of the…
We study the free energy of four-dimensional CFTs on deformed spheres. For generic nonsupersymmetric CFTs only the coefficient of the logarithmic divergence in the free energy is physical, which is an extremum for the round sphere. We then…
An open problem in applied mathematics is to predict interesting molecules which are realistic targets for chemical synthesis. In this paper, we use a spin Hamiltonian-type model to predict molecular magnets (MMs) with magnetic moments that…
Chiral magnetic states in two-dimensional (2D) layered noncentrosymmetric magnets, which are promising advanced spintronic materials, are usually attributed to Dzyaloshinskii-Moriya interactions (DMI). However, the role of underlying…
The modified Poisson-Boltzmann theory of the restricted primitive model double layer is revisited and recast in a fresh, slightly broader perspective. Derivation of relevant equations follow the techniques utilized in the earlier MPB4 and…
Low-scaling electron correlation theory based on the pair natural orbital approximation, PNO-CCSD(T), has become a powerful computational tool. Motivated by the recent discovery of large errors for organometallic molecules, we assess the…