Related papers: First principles approaches and concepts for elect…

Bulk electrochemical phase transitions (EPTs) are the cornerstone of most modern electro-chemical technologies, underlying many energy storage and electrocatalytic systems. Nonetheless, the fundamental mechanisms governing EPTs in…

The uniform electron gas is a key model system in the description of matter, including dense plasmas and solid state systems. However, the simultaneous occurence of quantum, correlation, and thermal effects makes the theoretical description…

First principles electronic structure calculations, based upon density functional theory within the generalized gradient approximation and ultra-soft Vanderbilt pseudopotentials, have been used to simulate a liquid alloy of iron and sulfur…

The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium…

The emerging field of strongly coupled light-matter systems has drawn significant attention in recent years due to the prospect of altering physical and chemical properties of molecules and materials. Because this emerging field draws on…

We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…

We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…

Understanding the degradation mechanisms of aliphatic polymers by thermal oxidation and radio-oxidation is very important in order to assess their lifetime in a variety of industrial applications. We focus here on polyethylene as a…

The high cost of density functional theory has hitherto limited the ab initio prediction of equation of state (EOS). In this article, we employ a combination of large scale computing, advanced simulation techniques, and smart data science…

The extension of thermodynamic principles to active matter remains a challenge due to the non-equilibrium nature inherent to active systems. In this study, we introduce a framework to assess entropy in our minimal macroscopic experiment…

Chemisorbed molecules at a fuel cell electrode are a very sensitive probe of the surrounding electrochemical environment, and one that can be accurately monitored with different spectroscopic techniques. We develop a comprehensive…

The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…

Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…

In ion irradiation processes, electronic stopping power describes the energy transfer rate from the irradiating ion to the target material's electrons. Due to the scarcity and significant uncertainties in experimental electronic stopping…

We argue that the amazing progress of first-principles materials physics necessitates a revision of the Standard Approach to electrodynamics of media. We hence subject this Standard Approach to a thorough critique, which shows both its…

We report an ab-initio simulation of liquid Indium in a wide range of pressures and temperatures. We calculate equation of state, thermal expansion and compressibility coefficients. The structure of the system is analyzed by radial…

We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…

First principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correlations become stronger often embedding methods based on first…

Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…

Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…