Related papers: Surface segregation in multicomponent high entropy…
Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining ab initio surface science…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
Battery models generally fall into two categories: physics-based models and ECM models. Physics-based Doyle-Fuller-Newman (DFN) models can accurately simulate the battery internal electrochemical processes, but to properly account for…
Molecular dynamics simulations of crack propagation are performed for two extreme cases of complex metallic alloys (CMAs): In a model quasicrystal the structure is determined by clusters of atoms, whereas the model C15 Laves phase is a…
We investigate the behaviour of randomly cross-linked (co)polymer blends using a combination of replica theory and large-scale molecular dynamics simulations. In particular, we derive the analogue of the random phase approximation for…
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-dependent in accuracy, while wavefunction-based theories are…
In the calculation of thermodynamic properties and three dimensional structures of macromolecules, such as proteins, it is important to have a good algorithm for computing solvent accessible surface area of macromolecules. Here we propose a…
Polymers confined to a narrow channel are subject to strong entropic forces that tend to drive the molecules apart. In this study, we use Monte Carlo computer simulations to study the segregation behavior of two flexible hard-sphere…
We present a brief survey of methods that utilize computer simulations and quantum and statistical mechanics in the analysis of electrochemical systems. The methods, Molecular Dynamics and Monte Carlo simulations and quantum-mechanical…
We present a technique designed for parallelizing large rigid body simulations, capable of exploiting multiple CPU cores within a computer and across a network. Our approach can be applied to simulate both unilateral and bilateral…
Exploring the vast composition space of multi-component alloys presents a challenging task for both \textit{ab initio} (first principles) and experimental methods due to the time-consuming procedures involved. This ultimately impedes the…
A binary mixture of oppositely charged components confined to a plane such as cationic and anionic lipid bilayers may exhibit local segregation. The relative strength of the net short range interactions, which favors macroscopic…
All-atom molecular dynamics has been recently proven a useful tool for the study of supramolecular polymers. While the high resolution offered by the atomistic models may allow for deep comprehension of the assembled structure, obtaining a…
Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for…
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…
Introducing parallelism and exploring its use is still a fundamental challenge for the computer algebra community. In high performance numerical simulation, on the other hand, transparent environments for distributed computing which follow…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
Sampling equilibrium ensembles of dense polymer mixtures is a paradigmatically hard problem in computational physics, even in lattice-based models. Here, we develop a formalism based on interacting binary tensors that allows for tackling…
The structure of lamellar phases of symmetric $AB$ diblock copolymers in a thin film is investigated. We quantitatively compare the composition profiles and profiles of individual segments in self-consistent field calculations with Monte…