相关论文: On the relationship between parametric two-electro…

We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation…

Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit.…

We treat a system (a molecule or a solid) in which electrons are coupled linearly to any number and type of harmonic oscillators and which is further subject to external forces of arbitrary symmetry. With the treatment restricted to the…

Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in Hermitian quantum mechanics as increased density of states in…

We present a correction method for the pair density (PD) to get close to the ground state one. The PD is corrected to be a variationally-best PD within the search region that is extended by adding the uniformly-scaled PDs to its elements.…

We propose a model intended to qualitatively capture the electron-electron interaction physics of two-dimensional electron gases formed near transition-metal oxide heterojunctions containing $t_{2g}$ electrons with a density much smaller…

We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…

The coherent potential approximation, CPA, is a useful tool to treat systems with disorder. Cluster theories have been proposed to go beyond the translation invariant single-site CPA approximation and include some short range correlations.…

In the derivation of low-energy effective models for solids targeting the bands near the Fermi level, the constrained random phase approximation (cRPA) has become an appreciated tool to compute the effective interactions. The Wick-ordered…

The double electron attachment (DEA) and double ionization potential (DIP) equation-of-motion coupled-cluster (EOMCC) methods including up to 4-particle-2-hole (4$p$-2$h$) and 4-hole-2-particle (4$h$-2$p$) excitations on top of…

A quasi-relativistic two-component approach for an efficient calculation of $\mathcal{P,T}$-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex…

We investigate the differences and analogies between the equation of motion phonon method (EMPM) and second Tamm-Dancoff and random-phase approximations (STDA and SRPA) paying special attention to the problem of spurious center-of-mass…

We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…

As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quantity is the first-order reduced density matrix (1-RDM). In…

We investigate random spatially coupled low-density parity-check (SC-LDPC) code ensembles over finite fields. Under different variable-node edge-spreading rules, the random Tanner graphs of several coupled ensembles are defined by multiple…

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…

We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…

Despite the rapid development of computational hardware, the treatment of large and high dimensional data sets is still a challenging problem. This paper provides a twofold contribution to the topic. First, we propose a Gaussian Mixture…

We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…

Classical shadow tomography offers a scalable route to estimating properties of quantum states, but the resulting reduced density matrices (RDMs) often violate constraints that ensure they represent $N$-electron states -- known as…