Related papers: Statistical mechanical approximations to more effi…
Density functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) simulations. Going up in the ladder of accuracy of density…
An enhanced static approximation for the electron self energy operator is proposed for efficient calculation of quasiparticle energies. Analysis of the static COHSEX approximation originally proposed by Hedin shows that most of the error…
The properties of metallic systems with important and structured excitations at low energies, such as Cu, are challenging to describe with simple models like the plasmon pole approximation (PPA), and more accurate and sometimes prohibitive…
In this paper, we mainly focus on the rigorous convergence analysis of two fully decoupled, unconditionally energy-stable methods for the diffuse interface two-phase magnetohydrodynamics (MHD) model. The two methods consist of the…
The reduction of computational costs for marine ecosystem models is important for the investigation and detection of the relevant biogeochemical processes because such models are computationally expensive. In order to lower these…
To simulate the dynamics of fluid with polydisperse particles on macroscale level, one has to solve hydrodynamic equations with several relaxation terms, representing momentum transfer from fluid to particles and vice versa. For small…
Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time step possible is limited not by the physical forces but by…
We describe a novel splitting approach to numerical relativistic magnetohydrodynamics (RMHD) designed to expand its applicability to the domain of ultra-high magnetisation (high-$\sigma$). In this approach, the electromagnetic field is…
Constraint-based stoichiometric models are ubiquitous in metabolic research, with Flux Balance Analysis (FBA) being the most widely used method to describe metabolic phenotypes of cells growing in steady-state. Of the many variants of…
The recently introduced mixed time-averaging semiclassical initial value representation molecular dynamics method for spectroscopic calculations [M. Buchholz, F. Grossmann, and M. Ceotto, J. Chem. Phys. 144, 094102 (2016)] is applied to…
In this paper we investigate the statistical mechanics within the Linear-Quadratic GUP (LQGUP, i.e, GUP with linear and quadratic terms in momentum) models in the semiclassical regime. Then, some thermodynamic properties of a system of…
We discuss the physics of crystals with small polydispersity near the jamming transition point. For this purpose, we introduce an effective single-particle model taking into account the nearest neighbor structure of crystals. The model can…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
We present an extensive set of surface and chemisorption energies calculated using state of the art many-body perturbation theory. In the first part of the paper we consider ten surface reactions in the low coverage regime where…
Crystal structure prediction (CSP) stands as a powerful tool in materials science, driving the discovery and design of innovative materials. However, existing CSP methods heavily rely on formation enthalpies derived from density functional…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
The framework of the Perturbed Static Path Approximation (PSPA) is used to calculate the partition function of a finite Fermi system from a Hamiltonian with a separable two body interaction. Therein, the collective degree of freedom is…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
We describe a modified form of Smoothed Particle Hydrodynamics (SPH) in which the specific thermal energy equation is based on a compatibly differenced formalism, guaranteeing exact conservation of the total energy. We compare the errors…
We study the reliability of the constrained random phase approximation (cRPA) method for the calculation of low-energy effective Hamiltonians by considering multi-orbital lattice models with one strongly correlated "target" band and two…