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Emergency of superconductivity at the instabilities of antiferromagnetism (AFM), spin/charge density waves has been widely recognized in unconventional superconductors. In copper-oxide superconductors, spin fluctuations play a predominant…
The field of scientific machine learning and its applications to numerical analyses such as CFD has recently experienced a surge in interest. While its viability has been demonstrated in different domains, it has not yet reached a level of…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
Quite recently I have proposed a nonperturbative dynamical effective field model (DEFM) to quantitatively describe the dynamics of interacting ferrofluids. Its predictions compare very well with the results from simulations. In this paper I…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
Accurate calculations of electrostatic potentials and treatment of substrate polarizability are critical for predicting the permeation of ions inside water-filled nanopores. The {\it ab initio} molecular dynamics method (AIMD), based on…
In the past decade, classical dynamical density functional theory (DDFT) has been developed and widely applied to the Brownian dynamics of interacting colloidal particles. One of the possible derivation routes of DDFT from the microscopic…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
The following study investigates the thermodynamic reaction barriers during nitrogen fixation for an inorganic sulfur desorbed photocatalyst Molybdenum disulfide surface. The design space is investigated using an density functional theory…
Models for fluid deformable surfaces provide valid theories to describe the dynamics of thin fluidic sheets of soft materials. To use such models in morphogenesis and development requires to incorporate active forces. We consider active…
A computational framework integrating thermodynamics, kinetics, and mechanical stress calculations is developed to study supercritical CO2 induced corrosion in model Fe-based MA956 and Ni-based H214 alloys. Empirical models parametrized…
We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…
We establish universal relations between pattern formation and dissipation with a geometric approach to nonequilibrium thermodynamics of deterministic reaction-diffusion systems. We first provide a way to systematically decompose the…
Molecular Dynamics (MD) simulations are a powerful tool for studying matter at the atomic scale. However, to simulate solids, an initial atomic structure is crucial for the successful execution of MD simulations, but can be difficult to…
We compare predictions from two familiar models of the metastable supercooled liquid respectively constructed with thermodynamic and dynamic approach. In the so called density functional theory (DFT) the free energy $F[\rho]$ of the liquid…
Thermally activated delayed fluorescence (TADF) is a promising route towards high-efficiency, metal-free organic light-emitting diodes (OLEDs). However, the characterization of TADF kinetics in solid-state thin films is often complicated by…
We present a novel data-driven algorithm to synthesize high-resolution flow simulations with reusable repositories of space-time flow data. In our work, we employ a descriptor learning approach to encode the similarity between fluid regions…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…
Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and structure of this supercritical fluid is a prerequisite to…