Related papers: Benchmark of dynamic electron correlation models f…
Molecular Dynamics simulations are used to study the effective interactions in charged stabilized colloidal suspensions. For not too high macroion charges and sufficiently large screening, the concept of the potential of mean force is known…
We present extensive new ab initio path integral Monte Carlo (PIMC) results for an electron gas at warm dense matter conditions that is subject to multiple harmonic perturbations. In addition to the previously investigated nonlinear effects…
We derive the second-order approximation (PT2) to the ensemble correlation energy functional by applying the G\"{o}rling-Levy perturbation theory on the ensemble density-functional theory (EDFT). Its performance is checked by calculating…
Seniority-zero wavefunctions describe bond-breaking processes qualitatively. As eigenvectors of a model Hamiltonian, Richardson-Gaudin states provide a clear physical picture and allow for systematic improvement via standard single…
We present an accurate theoretical determination of rovibrational energy levels of the hydrogen molecule and its isotopologues in its electronic ground state. We consider all significant corrections to the Born-Oppenheimer approximation,…
In the dynamics of atoms and molecules at metal surfaces, electron-hole pair excitations can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to nonadiabatic energy loss and highly inelastic scattering.…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
We consider a version of the symmetric Anderson impurity model (compactified) which has a non-Fermi liquid weak coupling regime. We find that in the Majorana fermion representation, perturbation theory can be conveniently developed in terms…
In this talk, using deconstruction, we analyze the form of the corrections to the electroweak interactions in a large class of ``Higgsless'' models of electroweak symmetry breaking, allowing for arbitrary 5-D geometry, position-dependent…
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…
Peridynamics (PD) is widely used to simulate structural failure. However, PD models are time-consuming. To improve the computational efficiency, we developed an adaptive coupling model between PD and classical continuum mechanics (PD-CCM)…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…
Nonreciprocal effective interaction forces can occur between mesoscopic particles in colloidal suspensions that are driven out of equilibrium. These forces violate Newton's third law actio=reactio on coarse-grained length and time scales.…
Nonadiabatic corrections in molecules composed of a few atoms are considered. It is demonstrated that a systematic perturbative expansion around the adiabatic solution is possible, with the expansion parameter being the electron-nucleus…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
Nonadiabatic effects that arise from the concerted motion of electrons and atoms at comparable energy and time scales are omnipresent in thermal and light-driven chemistry at metal surfaces. Excited (hot) electrons can measurably affect…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…
The STAR Collaboration reports measurements of back-to-back azimuthal correlations of di-$\pi^0$s produced at forward pseudorapidities ($2.6<\eta<4.0$) in $p$+$p$, $p+$Al, and $p+$Au collisions at a center-of-mass energy of 200 GeV. We…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
Fully relativistic approach to evaluate the correlation effects in highly charged ions is presented. The interelectronic-interaction contributions of first and second orders in $1/Z$ are treated rigorously within the framework of…