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A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is proposed, in which parameters are embedded into a low-cost, low-level (LL) ab initio theory and adjusted to obtain agreement…
We describe and test an implicit solvent all-atom potential for simulations of protein folding and aggregation. The potential is developed through studies of structural and thermodynamic properties of 17 peptides with diverse secondary…
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodynamic integration, enabling the identification of suitable…
Atom probe tomography enables precise quantification of the composition of second phase particles from their early stages, leading to improved understanding of the thermodynamic and kinetic mechanisms of phase formation and quantify…
The thermodynamic properties of the Zr-Nb alloy are investigated at temperatures below 890 K with ab initio calculations. The solution energies of the bcc Nb-rich and hcp Zr-rich solid solutions obtained within the framework of density…
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…
The excess entropy of restricted primitive model electrolytes is calculated using a potential based approach through the symmetric Poisson-Boltzmann and the modified Poisson-Boltzmann theories. The theories are utilized in conjunction with…
Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab initio calculations. The development of an interatomic potential for a particular material requires the optimization of the…
Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential…
In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…
The 4d-transition-metals carbides (ZrC, NbC) and nitrides (ZrN, NbN) in the rocksalt structure, as well as their ternary alloys, have been recently studied by means of a first-principles full potential linearized augmented plane waves…
Deep potentials for molecular dynamics (MD) achieve first-principles accuracy at much lower computational cost. However, their use in large length- and time-scale simulations is limited by their lower speeds compared to analytical atomistic…
To describe chemical ordering in solid solutions systems Warren-Cowley short-range parameters are ordinarily used. However, they are not directly suited for application to long-range ordered systems, as they do not converge to zero for…
Pseudopotentials, tight-binding models, and $k\cdot p$ theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here we present the first new method in decades, which we call…
In this work we developed a practical and general modeling approach for thermal conductivity of metals and metal alloys that integrates ab initio and semiempirical physics-based models to maximize the strengths of both techniques. The…
An interatomic potential for Al-Tb alloy around the composition of Al90Tb10 was developed using the deep neural network (DNN) learning method. The atomic configurations and the corresponding total potential energies and forces on each atom…
Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
In this contribution we present a protocol to evaluate partial and total Auger decay rates combining the restricted active space self-consistent field electronic structure method for the bound part of the spectrum and numerically obtained…