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Structural relaxations in electronically excited poly(para-phenylene) are studied using many-body perturbation theory and density-functional-theory methods. A sophisticated description of the electron-hole interaction is required to…
Transition metal dichalcogenides layered nano-crystals are emerging as promising candidates for next-generation optoelectronic and quantum devices. In such systems, the interaction between excitonic states and atomic vibrations is crucial…
Aiming towards materials design for methane activation, we study temperature ($T$), pressure ($p$) dependence of the composition, structure, and stability of metal oxide clusters in a reactive atmosphere using a prototypical model catalyst…
Density Functional Theory (DFT) allows for predicting all the chemical and physical properties of molecular systems from first principles by finding an approximate solution to the many-body Schr\"odinger equation. However, the cost of these…
Effective Hamiltonians, when used in tandem with statistical mechanics techniques, offer a rigorous connection between 0 Kelvin ab-initio predictions and finite temperature experimental observations. For alloys, cluster expansion…
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…
Energy correlators provide a powerful observable to study fragmentation dynamics in QCD. We demonstrate that the leading nonperturbative corrections for projected $N$-point energy correlators are described by the same universal parameter…
A detailed computational analysis has been performed, considering copper atomic contacts that are exposed directly to water molecules, hydroxyl groups, and monatomic as well as molecular hydrogen and oxygen species. The optimized physical…
The strain states of the components of pseudomorphic superlattices can be accurately modeled analytically through the application of linear elasticity. In this particular case of GaN/AlN 'free-standing' superlattices, the predictions…
We study the kinetics of assembly of two plates of varying hydrophobicity, including cases where drying occurs and water strongly solvates the plate surfaces. The potential of mean force and molecular-scale hydrodynamics are computed from…
Sensitivity analysis with forced optimally time dependent (f-OTD) modes is introduced and its application for skeletal model reduction is demonstrated. f-OTD expands the sensitivity coefficient matrix into a lowdimensional, time dependent,…
Multiconfiguration pair-density functional theory (MC-PDFT) is a post-MCSCF multireference electronic-structure method that explicitly models strong electron correlation, and linearized pair-density functional theory (L-PDFT) is a recently…
The use of machine learning for material property prediction and discovery has traditionally centered on graph neural networks that incorporate the geometric configuration of all atoms. However, in practice not all this information may be…
Classical density functional theory (cDFT) and dynamical density functional theory (DDFT) are modern statistical mechanical theories for modeling many-body colloidal systems at the one-body density level. The theories hinge on knowing the…
A nanophononic metamaterial is a new type of nanostructured material that features an array, or a forest, of intrinsically distributed resonating substructures. Each substructure exhibits numerous local resonances, each of which may…
Several research groups have recently reported {\em ab initio} calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different…
The compressive yield stress of particle gels shows a highly nonlinear dependence on the packing fraction. We have studied continuous compression processes, and discussed the packing fraction dependence with the particle scale…
Self-organization in continuous systems is associated with dissipative processes. In particular, for magnetized plasmas, it is known as magnetic relaxation, where the magnetic energy is converted into heat and kinetic energy of flow through…
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…
Free energies govern the behavior of soft and liquid matter, and improving their predictions could have a large impact on the development of drugs, electrolytes or homogeneous catalysts. Unfortunately, it is challenging to devise an…