Related papers: First principles approaches and concepts for elect…
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a…
While fluids near a solid surface are at the core of applications in energy storage/conversion, electrochemistry/electrowetting and adsorption/catalysis, their nanoscale behavior remains only partially deciphered. Beyond conventional…
An open question of whether phenomenological fluid equations to be used for direct numerical simulation of turbulence are warranted on `first principles' is addressed, and the problem is posed using Klimontovich microscopic density to…
Pitting corrosion is a much-studied and technologically relevant subject. However, the fundamental mechanisms responsible for the breakdown of the passivating oxide layer are still subjects of debate. Chloride anions are known to accelerate…
To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
The growing penetration of inverter-based resources and associated controls necessitates system-wide electromagnetic transient (EMT) analyses. EMT tools and methods today were not designed for the scale of these analyses. In light of the…
We propose a microscopic, first-principles description of the ionic conduction in crystals. This formalism allows us to gain new insights into the ideal characteristics of general ionic conducting materials and, in particular, solid…
Despite the long history of electrochemistry, there is a lack of quantitative algorithms that rigorously correlate experiment with theory. Electrochemical modeling has had advanced across empirical, analytical, numerical, and data-driven…
Trapped atomic ions are among the most advanced platforms for quantum simulation, computation, and metrology, offering long coherence times and precise, individual control over both internal and motional degrees of freedom. In this review,…
In modern generative-AI workloads, matrix-vector/matrix-matrix multiplications (\emph{MatMul}) dominate the compute and energy cost. Achieving dramatic reductions in energy per token therefore requires a novel, specialized hardware that is…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
This is a survey highlighting several recent results concerning well/ill posedness of the Euler system of gas dynamics. Solutions of the system are identified as limits of consistent approximations generated either by physically more…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
This thesis describes several topics related to finite temperature studies of strongly correlated systems: finite temperature density matrix embedding theory (FT-DMET), finite temperature metal-insulator transition, and quantum algorithms…
We report a computationally tractable approach to first principles investigation of time-dependent current of molecular devices under a step-like pulse. For molecular devices, all the resonant states below Fermi level contribute to the…
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…
The theory of interfacial properties in liquid-liquid or liquid-vapour systems is nearly 200 years old. The advent of computational tools has greatly advanced the field, mainly through the use of Molecular Dynamics simulations. Despite the…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
We review recent theoretical developments, which suggest that a set of shared principles underpin macroscopic quantum phenomena observed in high temperature super conducting materials, room temperature coherence in photosynthetic processes…