Related papers: First Principles Force Field for Metallic Tantalum
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
We report results from an efficient, robust, ab-initio method for self-consistent calculations of electronic and structural properties of Ge. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential…
We present an approach for reconstructing the distribution of electronic internal quantum pressure in the electronic continuum of solids from the experimental electron density. Using the formalism of the density functional theory, we obtain…
Quantum annealing correction (QAC) is a method that combines encoding with energy penalties and decoding to suppress and correct errors that degrade the performance of quantum annealers in solving optimization problems. While QAC has been…
The high pressure and high temperature phase diagram of Ta has been studied in a laser-heated diamond-anvil cell (DAC) using x-ray diffraction measurements up to 52 GPa and 3800 K. The melting was observed at nine different pressures, being…
As the sophistication of Machine Learning Force Fields (MLFF) increases to match the complexity of extended molecules and materials, so does the need for tools to properly analyze and assess the practical performance of MLFFs. To go beyond…
We investigate the $(\pi^0,\eta,\eta')\to\gamma^*\gamma$ transitions both for the spacelike region and the timelike region using the light-front quark model (LFQM). In particular, we present the new direct method to explore the timelike…
We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in…
We establish a martingale-type characterisations for the continuum Gaussian free field (GFF) and for fractional Gaussian free fields (FGFs), using their connection to the stochastic heat equation and to fractional stochastic heat equations.…
On the basis of ab initio quantum mechanics (QM) calculation, the obtained electron heat capacity is implemented into energy equation of electron subsystem in two temperature model (TTM). Upon laser irradiation on the copper film, energy…
Novel thermal effects across the first order antiferromagnetic (AFM) - ferromagnetic (FM) transition in an intermetallic alloy are reported. They show instances of warming when heat is extracted from the sample, and cooling when heat is…
Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary…
The rules to construct Lagrangian formulation for $\theta$-superfield theory of fields ($\theta$-STF) are introduced and considered on the whole in the framework of new superfield quantization method for general gauge theories. Algebraic,…
We use general concepts of statistical mechanics to compute the quantum frictional force on an atom moving at constant velocity above a planar surface. We derive the zero-temperature frictional force using a non-equilibrium…
We develop a systematic field theoretic description for the roughness correction to the Casimir free energy of parallel plates. Roughness is modeled by specifying a generating functional for correlation functions of the height profile, the…
In this work we apply effective field theory (EFT) to observables in quarkonium production and decay that are sensitive to soft gluon radiation, in particular measurements that are sensitive to small transverse momentum. Within the EFT…
The Casimir force is calculated analytically for configurations of two parallel plates and a spherical lens (sphere) above a plate with account of nonzero temperature, finite conductivity of the boundary metal and surface roughness. The…
Simulating the full dynamics of a quantum field theory over a wide range of energies requires exceptionally large quantum computing resources. Yet for many observables in particle physics, perturbative techniques are sufficient to…
We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with…
Background: Microscopic description of spontaneous fission is one of the most challenging subjects in nuclear physics. It is necessary to evaluate the collective potential and the collective inertia along a fission path for a description of…