相关论文: Energy-dependent frame transformation theory for d…

We consider a quantum system with a time-independent Hamiltonian parametrized by a set of unknown parameters $\alpha$. The system is prepared in a general quantum state by an evolution operator that depends on a set of unknown parameters…

$3d-2d$ dimensional reduction for hyperelastic thin films modeled through energies with point dependent growth, assuming that the sample is clamped on the lateral boundary, is performed in the framework of $\Gamma$-convergence. Integral…

The time evolution of the thermally activated decay rates is considered. This evolution is of particular importance for the recent nanoscale experiments discussed in the literature, where the potential barrier is relatively low (or the…

The cosmological dark sector remains an enigma, offering numerous possibilities for exploration. One particularly intriguing option is the (non-minimal) interaction scenario between dark matter and dark energy. In this paper, to investigate…

We present the construction of an exponentially accurate time-dependent Born-Oppenheimer approximation for molecular quantum mechanics. We study molecular systems whose electron masses are held fixed and whose nuclear masses are…

The description of states and dynamics in non-Hermitian systems is fundamentally linked to the choice of an appropriate theoretical framework -- a point of ongoing debate in the field. This work addresses this issue by proposing a…

In our previous paper [J. Chem.Phys. {\bf 137}, 22A544 (2012)] we argued that the Born-Oppenheimer approximation could not be based on an exact transformation of the molecular Schr\"{o}dinger equation. In this Comment we suggest that the…

We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time. We show how a…

We present accurate optical spectra of semiconductors and insulators within a pure Kohn-Sham time-dependent density-functional approach. In particular, we show that the onset of the absorption is well reproduced when comparing to…

In this paper, we consider the time-dependent Born-Oppenheimer approximation (BOA) of a classical quantum molecule involving a possibly large number of nuclei and electrons, described by a Schr\"odinger equation. In the spirit of Born and…

We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…

Cosmological hydrogen recombination has recently been the subject of renewed attention because of its importance for predicting the power spectrum of cosmic microwave background anisotropies. It has become clear that it is necessary to…

The effective action in gauge theories is known to depend on a choice of gauge fixing conditions. This dependence is such that any change of gauge conditions is equivalent to a field redefinition in the effective action. In this sense, the…

Density matrix perturbation theory [Phys. Rev. Lett. Vol. 92, 193001 (2004)] provides an efficient framework for the linear scaling computation of response properties [Phys. Rev. Lett. Vol. 92, 193002 (2004)]. In this article, we generalize…

We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…

We establish the well-posedness of the transient van Roosbroeck system in three space dimensions under realistic assumptions on the data: non-smooth domains, discontinuous coefficient functions and mixed boundary conditions. Moreover,…

This article proposes a so-called Quasi Time-Reversible (QTR G-Ext) scheme based on Grassmann extrapolation of density matrices for an accurate calculation of initial guesses in Born-Oppenheimer Molecular Dynamics simulations. The method…

We present the results of calculations determining the cross sections for indirect dissociative recombination of LiH$_2^+$ + $e^-$. These calculations employ multichannel quantum defect theory and Fano's rovibrational frame transformation…

In Born-Oppenheimer molecular dynamics (BOMD) simulations based on density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative…

Cross sections are presented for dissociative recombination and electron-impact vibrational excitation of the ArH+ molecular ion at electron energies appropriate for the interstellar environment. The R-matrix method is employed to determine…