相关论文: Energy-dependent frame transformation theory for d…
The high-temperature atom exchange and dissociation reaction dynamics of the O($^3$P) + O$_2(^3\Sigma_g^{-} )$ system are investigated based on a new reproducing kernel-based representation of high-level multi-reference configuration…
In the work of Das and Sharma [Phys. Rev. A 105, 033716 (2022)] the phase transitions of the Dicke model are studied. Its main result is that, besides the well-known quantum phase transition, excited-state quantum phase transition and…
In this paper, we investigate a system of parabolic partial differential equations with unknown-dependent coefficients that integrates two models: an anisotropic orientation-adaptive denoising process in image processing and a phase-field…
The quintessence dark energy potential is reconstructed in a model-independent way. Reconstruction relies on a Gaussian process and on available expansion-rate data. Specifically, 40-point values of $H(z)$ are used, consisting of a 30-point…
In this contribution I critically revise the alchemical reversible approach in the context of the statistical mechanics theory of non covalent bonding in drug receptor systems. I show that most of the pitfalls and entanglements for the…
Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett., ${\bf 100}$, 123004 (2008)] is formulated for general Hohenberg-Kohn density functional theory and compared to the extended Lagrangian framework of first principles…
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) [Phys. Rev. Lett. vol. 100, 123004 (2008)] is combined with Kohn-Sham density functional theory (DFT) using a DFT+U correction based on the Hubbard model. This combined…
Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical…
The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation…
Linear and nonlinear Hodge-like systems for 1-forms are studied, with an assumption equivalent to complete integrability substituted for the requirement of closure under exterior differentiation. The systems are placed in a variational…
This paper is a continuation of a previous work about the study of the survival probability modelizing the molecular predissociation in the Born-Oppenheimer framework. Here we consider the critical case where the reference energy…
On a dense energy grid reaching up to 75 meV electron collision energy the fragmentation angle and the kinetic energy release of neutral dissociative recombination fragments have been studied in a twin merged beam experiment. The anisotropy…
The reformulation of field theory for avoiding self-energy parts in the dynamical evolution has been applied successfully in the framework of the Lee model, [M. de Haan. Ann. Phys., 311, 314-349 (2004)] enabling a kinetic extension of the…
The optical spectra of two-dimensional (2D) periodic systems provide a challenge for time-dependent density-functional theory (TDDFT) because of the large excitonic effects in these materials. In this work we explore how accurately these…
Predicting the change in binding free energy ($\Delta \Delta G$) is crucial for understanding and modulating protein-protein interactions, which are critical in drug design. Due to the scarcity of experimental $\Delta \Delta G$ data,…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…
Chemical theories involving thermodynamical equilibrium states invariably utilize statistical mechanical equilibrium density distributions. Here, a definition of heat-work transformation termed thermo mechanical coherence is first made, and…
Standard derivations of ``time-independent perturbation theory'' of quantum mechanics cannot be applied to the general case where potentials are energy dependent or where the inverse free Green function is a non-linear function of energy.…
Simultaneously, the vibrational nuclear dynamics and full dimensional electronic dynamics of the deuterium molecular ion exposed to the linear polarized intense laser field are studied. The time dependent Schr\"odinger equation of the…
The method of many-body Green's functions is developed for arbitrary systems of electrons and nuclei starting from the full (beyond Born-Oppenheimer) Hamiltonian of Coulomb interactions and kinetic energies. The theory presented here…