Related papers: Dynamical density functional theory based modellin…
Density Functional Theory (DFT) is one of the most used ab initio theoretical frameworks in materials science. It derives the ground state properties of a multi-atomic ensemble directly from the computation of its one-particle density \nr…
Real-Time Time-Dependent Density Functional Theory (TDDFT) has become an attractive tool to model quantum dynamics on a first-principles Density Functional Theory level. In recent years, several developments and applications in this field…
Dynamical Mean-Field Theory (DMFT) is a powerful theoretical framework for analyzing systems with many interacting degrees of freedom. This tutorial provides an accessible introduction to DMFT. We begin with a linear model where the DMFT…
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…
Recent advancements in the ability to construct three-dimensional (3D) tissues and organoids from stem cells and biomaterials have not only opened abundant new research avenues in disease modeling and regenerative medicine but also have…
In this study, we model avascular tumour growth in epithelial tissue. This can help us to get a macroscopic view of the interaction between the tumour with its surrounding microenvironment and the physical changes within the tumour…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Environmental and genetic mutations can transform the cells in a co-operating healthy tissue into an ecosystem of individualistic tumour cells that compete for space and resources. Various selection forces are responsible for driving the…
Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the simplest reasonable first approximation to…
Glioma, an aggressive brain malignancy characterized by rapid progression and its poor prognosis, poses significant challenges for accurate evolution prediction. These challenges are exacerbated by sparse, irregularly acquired longitudinal…
In this paper, we propose a tumor growth model to incorporate and investigate the spatial effects of autophagy. The cells are classified into two phases: normal cells and autophagic cells, whose dynamics are also coupled with the nutrients.…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
We propose a multiscale chemo-mechanical model of cancer tumour development in an epithelial tissue. The model is based on transformation of normal cells into the cancerous state triggered by a local failure of spatial synchronisation of…
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…
We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We…
Motivated by recent studies on the dynamics of colloidal solutions in narrow channels, we consider the steady state properties of an assembly of non interacting particles subject to the action of a traveling potential moving at a constant…
With an increasing number of new scientific papers being released, it becomes harder for researchers to be aware of recent articles in their field of study. Accurately classifying papers is a first step in the direction of personalized…
In this paper, we derive a new chemotaxis model with degenerate diffusion and density-dependent chemotactic sensitivity, and we provide a more realistic description of cell migration process for its early and late stages. Different from the…
Comorbid diseases co-occur and progress via complex temporal patterns that vary among individuals. In electronic health records we can observe the different diseases a patient has, but can only infer the temporal relationship between each…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…