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Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion \Delta Self-Consistent…
In context of laser powder bed fusion (L-PBF), it is known that the properties of the final fabricated product highly depend on the temperature distribution and its gradient over the manufacturing plate. In this paper, we propose a novel…
Some results for two distinct but complementary exactly solvable algebraic models for pairing in atomic nuclei are presented: 1) binding energy predictions for isotopic chains of nuclei based on an extended pairing model that includes…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
Use of density-functional theory in a $\Delta$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration…
The ground-state properties and shape evolution of even-even hafnium isotopes ranging from $N=80$ to the neutron dripline are thoroughly examined using Covariant Density Functional Theory (CDFT) with density-dependent effective…
The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…
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…
The Python functions distributed with this article can be used for calculating the parameters of multichannel quantum defect theory models describing excited bound states of complex atoms. These parameters are obtained by fitting a model to…
In order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state) as in Marcus theory. In this letter, we report that a novel,…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
Recent results connected to nuclear collision dynamics, from low up to relativistic energies, are reviewed. Heavy ion reactions offer the unique opportunity to probe the complex nuclear many-body dynamics and to explore, in laboratory…
As phase-field modeling (PFM) is booming across various disciplines and has been proven fitted for numerically modeling interfacial problems, we aim at taking a step back to revisit its fundamental validity, in the light of non-equilibrium…
Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several…
The adiabatic connection that has as weak-interaction expansion the M{\o}ller-Plesset perturbation series has been recently shown to have a large coupling-strength expansion in terms of functionals of the Hartree-Fock density with a clear…
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…
Molecules that have been suggested to violate the Hund's rule, having a first excited singlet state (S$_1$) energetically below the triplet state (T$_1$), are rare. Yet, they hold the promise to be efficient light emitters. Their…
Theory of non-equilibrium Green's function (NGF) provides a practical framework for studying quantum many-body systems out of equilibrium. Extending the previous mean field approach developed for nuclear systems in one dimension with NGF,…
The double folding (DF) approach is one of the widely used methods for finding nucleus-nucleus interaction potential. In the present work, the influence of the nuclear matter density on the DF potential and on the Coulomb barrier parameters…
The present work aims to investigate the complex phenomena occurring during high-pressure/high-temperature fuel injection of the Engine Combustion Network (ECN) Spray-A case. While commonly in the literature transcritical mixing cases are…