相关论文: Regularized and Opposite spin-scaled functionals f…
Despite their high accuracy, standard coupled cluster models cannot be used for nonadiabatic molecular dynamics simulations because they yield unphysical complex excitation energies at conical intersections between same-symmetry excited…
A new parametrization PC-PK1 for the nuclear covariant energy density functional with nonlinear point-coupling interaction is proposed by fitting to observables for 60 selected spherical nuclei, including the binding energies, charge radii…
We present a new implementation of DMRG-based tailored coupled clusters method (TCCSD), which employs the domain-based local pair natural orbital approach (DLPNO-TCCSD). Compared to the previous LPNO version of the method, the new…
We have combined our adaptive configuration interaction (ACI) [J.B. Schriber and F.A. Evangelista, J. Chem. Phys. 144, 161106 (2016)] with a density-fitted implementation of the second-order perturbative multireference driven similarity…
Using numerical Real Space Renormalisation Group methods as well as Stochastic Series Expansions Quantum Monte Carlo simulations a generic model of diluted spin-1/2 impurities interacting at long distances is investigated. Such a model…
We analyze the contributions of the one-pion-pole (OPP) exchange, caused by strong low-energy interactions, and the pseudoscalar interaction beyond the Standard Model (BSM) to the correlation coefficients of the neutron beta-decays for…
We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo…
The concept of scalability analysis of numerical parallel applications has been revisited, with the specific goals defined for the performance estimation of research applications. A series of Community Climate Model System (CCSM) numerical…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
Electron correlation and higher-order relativistic effects are probed in the evaluation of scalar and tensor static electric dipole (E1) polarizabilities ($\alpha_d$) of several even- and odd-parity states in cesium (Cs) using the…
We introduce and study coherent polarization self-rotation (CPSR), a two-photon light-matter interaction in dense alkali-metal vapors that enables both narrowband optical spectroscopy of magnetic transitions and coherent coupling between…
Field theory calculations predict multiplicative logarithmic corrections to correlation functions from marginally irrelevant operators. However, for the numerically most suitable model - the spin-1/2 chain - these corrections have been…
Self-compensated comagnetometers, employing overlapping samples of spin-polarized alkali and noble gases (for example K-$^3$He) are promising sensors for exotic beyond-the-standard-model fields and high-precision metrology such as rotation…
Addressing both dynamic and static correlation accurately is a primary goal in electronic structure theory. Non-orthogonal configuration interaction (NOCI) is a versatile tool for treating static correlation, offering chemical insights by…
We find the cross-over behavior for the spin-spin correlation function for the 2D Ising and 3-states Potts model with random bonds at the critical point. The procedure employed is the renormalisation approach of the perturbation series…
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favourable…
We investigate the interparticle potential between spin-0, -1/2 and -1 sources interacting in modified electrodynamics in the non-relativistic regime. By keeping terms of $\mathcal{O}( |{\bf p}|^2/m^2 )$ in the amplitudes, we obtain spin-…
Efficient, accurate, and adaptable implicit solvent models remain a significant challenge in the field of molecular simulation. A recent implicit solvent model, IS-SPA, based on approximating the mean solvent force using the superposition…
We demonstrate how correlation functions for non-diagonal operators can be measured with the loop-cluster algorithm for quantum spin models. We introduce the U(1) quantum link model and present the construction of a cluster algorithm for…
Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a…