相关论文: Relativistic Cholesky-decomposed density matrix MP…
The development of a novel exact two-component (X2C) scheme with the inclusion of the picture-change correction for the fluctuation potential, the X2Ccorr scheme, is reported, hereby establishing a hierarchy of X2C schemes with systematic…
The simulated matter distribution on large scales is studied using core-sampling, cluster analysis, inertia tensor analysis, and minimal spanning tree techniques. Seven simulations in large boxes for five cosmological models with COBE…
A new runtime environment for the execution of recursive matrix algorithms on a supercomputer with distributed memory is proposed. It is designed both for dense and sparse matrices. The environment ensures decentralized control of the…
We propose a continuous-time formulation of persistent contrastive divergence (PCD) for maximum likelihood estimation (MLE) of unnormalised densities. Our approach expresses PCD as a coupled, multiscale system of stochastic differential…
An efficient approach to calculate approximate pure-state and transition reduced density matrices in the framework of the multireference relativistic Fock-space coupled cluster (FS CC) theory is proposed. The method is based on the…
We constrain extensions to the $\Lambda$CDM model using measurements from the Dark Energy Survey's first three years of observations and external data. The DES data are the two-point correlation functions of weak gravitational lensing,…
We investigate the continuous analogue of the Cholesky factorization, namely the pivoted Cholesky algorithm. Our analysis establishes quantitative convergence guarantees for kernels of minimal smoothness. We prove that for a symmetric…
Understanding the interplay between screening, electronic correlations, and collective excitations is essential for the design of two-dimensional quantum materials. Here, we present a comprehensive first-principles study of more than 60…
The nature of dark matter (DM) is still debated. While cold DM (CDM) is the standard paradigm, warm DM (WDM) may ease some small-scale tensions in the $\Lambda$CDM framework. Line-intensity mapping (LIM) offers a novel probe of DM…
We present a relativistic third-order algebraic diagrammatic construction (ADC(3)) approach for calculating double ionization potentials (DIPs). By employing the exact two-component atomic mean-field (X2CAMF) Hamiltonian in combination with…
We present a Semiempirical Pseudopotential Method for accurately computing the band structures and Bloch states of monolayer transition-metal dichalcogenides (TMDCs), including MoS2, MoSe2, WS2, and WSe2. Our approach combines local and…
We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n-electron valence state perturbation theory (NEVPT2) on the…
A theoretical concept is presented for the screening of several magnetic moments locally exchange coupled to conduction electrons in a metallic nanostructure. We consider a quantum confined multi-impurity Kondo model which exhibits the…
We show that Laplacian and symmetric diagonally dominant (SDD) matrices can be well approximated by linear-sized sparse Cholesky factorizations. We show that these matrices have constant-factor approximations of the form $L L^{T}$, where…
An efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations (RCCSD) was studied in a series of benchmark calculations for (AuCl)$_n$…
We present the development and implementation of the relativistic coupled cluster linear response theory (CC-LR) which allows the determination of molecular properties arising from time-dependent or time-independent electric, magnetic, or…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
Multivariate orthogonal polynomials in $D$ real dimensions are considered from the perspective of the Cholesky factorization of a moment matrix. The approach allows for the construction of corresponding multivariate orthogonal polynomials,…
We present an efficient relativistic implementation of algebraic diagrammatic construction (ADC) theory up to third order for the treatment of electronic ionization potentials (IP), electron affinities (EA), and excitation energies (EE) in…
The development of relativistic exact two-component (X2C) theory is briefly reviewed, with an emphasis on cost-effective treatments of relativistic two-electron contributions by means of model potential (MP) techniques and closely related…