相关论文: Charge-optimized many-body interaction potential f…
In correlated electron materials, the application of many-body techniques for the study of interaction effects or unconventional superconductivity often requires the formulation of an effective low-energy model that contains only the…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
We extend the ab initio no-core shell model/resonating-group method to include three-nucleon (3N) interactions for the description of nucleon-nucleus collisions. We outline the formalism, give algebraic expressions for the 3N-force…
A model for ionization and recombination collisions in a multifluid plasma is formulated using the framework introduced in previous work [{Phys. Plasmas} \textbf{22}, 093512 (2015)]. The exchange source terms for density, momentum and…
The interplay between many-body interactions and the kinetic energy gives rise to rich phase diagrams hosting, among others, interaction-induced topological phases. These phases are characterized by both a local order parameter and a global…
Erosion of surface atoms of solid materials by ion bombardment (surface-sputtering) causes nano-ripples and quantum dots to self-organise on the surfaces. The self-organisation had been shown, in some sputtering experiments, to be…
Motivated by the recent experimental evidence of commensurate surface charge density waves (CDW) in Pb/Ge(111) and Sn/Ge(111) sqrt{3}-adlayer structures, as well as by the insulating states found on K/Si(111):B and SiC(0001), we have…
Grazing-incidence X-ray diffraction data are combined with energy-minimization calculations to analyse the atomic structure of the Al-rich (3sqrt{3} x 3sqrt{3})R 30 deg reconstructed surface of sapphire alpha-Al_2O_3(0001). The experiments…
For the first time, the precise data on the above barrier fusion (capture) cross-sections for the reactions involving spherical colliding nuclei are quantitatively analyzed using the relativistic mean-field effective interaction. The…
Using both theoretical modeling and computer simulations we study a model system for DNA interactions in the vicinity of charged membranes. We focus on the polarization of the mobile charges in the membranes due to the nearby charged rods…
The interaction of multipetawatt lasers with plasma is a complex multiparameter problem, providing a wide field for fundamental research and opening up great opportunities for creating unique sources of high-energy electrons and positrons,…
Using the Multi-Reference Configuration Interaction method, the adiabatic potential energy surfaces of Li3 are computed. The two lowest electronic states are bound and exhibit a conical intersection. By fitting the calculated potential…
Affine Body Dynamics (ABD) within the Incremental Potential Contact (IPC) framework provides accurate simulation of extremely stiff solids exhibiting near-rigid behavior, with strict non-penetration guarantees. However, IPC's globally…
Surface phenomena are increasingly becoming important in exploring nanoscale materials growth and characterization. Consequently, the need for atomistic based simulations is increasing. Nevertheless, relying entirely on quantum mechanical…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
Efficient generation of charge carriers from a metallic surface is a critical challenge in a wide variety of applications including vacuum microelectronics and photo-electrochemical devices. Replacing semiconductors with vacuum/gas as the…
Trapped Rydberg ions represent a flexible platform for quantum simulation and information processing which combines a high degree of control over electronic and vibrational degrees of freedom. The possibility to individually excite ions to…
Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond mainly spectroscopic assessments. Here we put the…
The physical processes at the interface of a low-temperature plasma and a solid are extremely complex. They involve a huge number of elementary processes in the plasma, in the solid as well as charge, momentum and energy transfer across the…
We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework. The approach extends multilevel density functional theory…