Related papers: First Principles Force Field for Metallic Tantalum
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science.…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
High-fidelity Monte Carlo simulations and complex inverse problems, such as mapping smeared experimental observations to ground-truth states, are computationally intensive yet essential for robust data analysis. Conditional Flow Matching…
Stacking fault energies (SFEs) are vital parameters for understanding the deformation mechanisms in metals and alloys, with prior knowledge of SFEs from ab initio calculations being crucial for alloy design. Machine learning (ML) algorithms…
We present a first-principles computational study of solid 4He at T=0K and pressures up to 160GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom…
We present the "First Light Advanced Ignition Model" (FLAIM), a reduced model for the implosion, adiabatic compression, volume ignition and thermonuclear burn of a spherical DT fuel capsule utilising a high-Z metal pusher. FLAIM is…
Attempts to solve naturalness by having the weak scale as the only breaking of classical scale invariance have to deal with two severe difficulties: gravity and the absence of Landau poles. We show that solutions to the first problem…
Computational modeling of the melt pool dynamics in laser-based powder bed fusion metal additive manufacturing (PBF-LB/M) promises to shed light on fundamental mechanisms of defect generation. These processes are accompanied by rapid…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…
We develop a new systematic approach to quantum field theory that is designed to lead to physical states that rapidly converge in an expansion in free-particle Fock-space sectors. To make this possible, we use light-front field theory to…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electronic excited states, particularly in large molecular systems.…
Improving the high-temperature performance and low-temperature plasticity of tantalum (Ta) alloys is a significant scientific challenge. We employed first-principles calculations to study the interaction between screw dislocations and…
We consider a dilute homogeneous mixture of bosons and spin-polarized fermions at zero temperature. We first construct the formal scheme for carrying out systematic perturbation theory in terms of single particle Green's functions. We…
We construct the equation of state (EOS) of nuclear matter at finite temperature and density with various proton fractions within the relativistic mean field (RMF) theory for the use in the supernova simulations. The Thomas-Fermi…
Accurately predicting the temperature field in metal additive manufacturing (AM) processes is critical to preventing overheating, adjusting process parameters, and ensuring process stability. While physics-based computational models offer…
Generalized gradient approximated (GGA) density functional theory (DFT) typically overestimates polarizability and bond-lengths, and underestimates force constants of covalent bonds. To overcome this problem we show that one can use…
In this work we present a molecular dynamics simulation of a FFM experiment. The tip-sample interaction is studied by varying the normal force in the tip and the temperature of the surface. The friction force, cA, at zero load and the…