相关论文: Relativistic Cholesky-decomposed density matrix MP…

We develop parameters for the interlayer Kolmogorov-Crespi (KC) potential to study structural features of four transition metal dichalcogenides (TMDs): MoS$_2$, WS$_2$, MoSe$_2$ and WSe$_2$. We also propose a mixing rule to extend the…

The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireference wave functions in large active spaces. We present a…

Despite its reasonable accuracy for ground-state properties of semiconductors and insulators, second-order Moller-Plesset perturbation theory (MP2) significantly underestimates band gaps. Here, we evaluate the band gap predictions of…

We propose a multireference linearized coupled cluster theory using matrix product states (MPS-LCC) which provides remarkably accurate ground-state energies, at a computational cost that has the same scaling as multireference configuration…

The optical response of two-dimensional (2D) materials has been customarily calculated ab initio using plane waves and without separating the most important orbitals contributions. In the family of transition metal dichalcogenides (TMDC)…

The latest Planck results reconfirm the existence of a slight but chronic tension between the best-fit Cosmic Microwave Background (CMB) and low-redshift observables: power seems to be consistently lacking in the late universe across a…

An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…

Cavity-magnon polaritons (CMPs) are the associated quasiparticles of the hybridization between cavity photons and magnons in a magnetic sample placed in a microwave resonator. In the strong coupling regime, where the macroscopic coupling…

We present an analytical description of the probability distribution function (PDF) of the smoothed three-dimensional matter density field for modified gravity and dark energy. Our approach, based on the principles of Large Deviations…

We present a new interpretation for reduced density matrices of secondary variables in relativistic systems via an analysis of Wigner's method to construct the irreducible unitary representations of the Poincar\'e group. We argue that the…

Recent results from the DESI collaboration suggest a preference for an evolving dark energy (DE) component rather than a cosmological constant, motivating the exploration of alternative models for the background expansion. These data also…

Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…

Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like molybdenum disulfide exhibits excellent properties as materials for light adsorption devices. Alloying binary TMCs can form 2D compositionally complex TMC alloys…

We introduce an analytical iterative method, the density matrix recursion method, to generate arbitrary reduced density matrices of superpositions of short-range dimer coverings on periodic or non-periodic quantum spin-1/2 ladder lattices,…

The Cherenkov radiation is substantially modified in the presence of a medium with a nontrivial dispersion relation. We consider Cherenkov emission spectra of a point charge moving in general three- (3D) and two-dimensional (2D) photonic…

We compute the spectral functions for the two-site dynamical cluster theory and for the two-orbital dynamical mean-field theory in the density-matrix renormalization group (DMRG) framework using Chebyshev expansions represented with matrix…

The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a…

Transition metal dichalcogenides (TMDs) are interesting for understanding fundamental physics of two-dimensional materials (2D) as well as for many emerging technologies, including spin electronics. Here, we report the discovery of…

We consider the rank-reduced coupled-cluster theory with single and double excitations (RR-CCSD) introduced recently [Parrish \emph{et al.}, J. Chem. Phys. {\bf 150}, 164118 (2019)]. The main feature of this method is the decomposed form of…

In methods like geminal-based approaches or coupled cluster that are solved using the projected Schr\"odinger equation, direct computation of the 2-electron reduced density matrix (2-RDM) is impractical and one falls back to a 2-RDM based…