Related papers: First Principles Force Field for Metallic Tantalum
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high…
A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
This thesis is devoted to the first-quantized approach to quantum field theory, commonly known as the 'Worldline Formalism'. It collects most of the works completed by the author during the PhD, illustrating the versatility and efficiency…
Conformal field theory (CFT) has been extremely successful in describing large-scale universal effects in one-dimensional (1D) systems at quantum critical points. Unfortunately, its applicability in condensed matter physics has been limited…
Using the two-temperature model for ultrafast matter (UFM), we compare the equation of state, pair-distribution functions $g(r)$, and phonons using the neutral pseudoatom (NPA) model with results from density-functional theory (DFT) codes…
We investigate the viability of the phaseless finite temperature auxiliary field quantum Monte Carlo (ph-FT-AFQMC) method for ab initio systems using the uniform electron gas as a model. Through comparisons with exact results and finite…
Thermal vibrations alter the external potential. Allen (Phys. Rev. B 18 (1978) 5217) proved that at finite temperatures the pseudopotential form factors are corrected by a Debye-Waller Factor (DWF). We generalize this result to the crystal…
Building usefully coherent superconducting quantum processors depends on reducing losses in their constituent materials. Tantalum, like niobium, has proven utility as the primary superconducting layer within highly coherent qubits. But,…
Lattice dynamical methods used to predict phase transformations in crystals typically deal with harmonic phonon spectra and are therefore not applicable in important situations where one of the competing crystal structures is unstable in…
In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density…
We have parameterized a reactive force field (ReaxFF) for lithium aluminum silicates using density functional theory (DFT) calculations of structural properties of a number of bulk phase oxides, silicates, and aluminates, as well as of…
We determine the equation of state of 2+1-flavor QCD with physical quark masses, in the presence of a constant (electro)magnetic background field on the lattice. To determine the free energy at nonzero magnetic fields we develop a new…
On the basis of energy conservation law an without utilizing Linear Fracture Mechanics (LFM) postulates the equation of a real-structure material elastic-plastic fracture has been derived. With the help of this equation the force and energy…
Density-functional theory forces, stresses and energies comprise a database from which the optimal parameters of a spline-based empirical potential combining Stillinger-Weber and modified embedded-atom forms are determined. Accuracy of the…
This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress…
When a material is plastically deformed the majority of mechanical work is dissipated as heat, and the fraction of plastic work converted into heat is known as the Taylor-Quinney coefficient (TQC). Large-scale molecular dynamics simulations…
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…
A backward computation method has been developed to accelerate modelling of the critical state magnetization current in a staggered-array bulk high-temperature superconducting (HTS) undulator. The key concept is as follows: i) a large…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…