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Quantum simulators hold enormous promise for advancing the modelling of materials and understanding emergent physics, such as high temperature superconductivity and topological order. While correlation functions are, typically,…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…
We employ a non-equilibrium Quantum Chromodynamics (QCD) kinetic description to study the kinetic and chemical equilibration of the Quark-Gluon Plasma (QGP) at weak coupling. Based on our numerical framework, which explicitly includes all…
In the last decade, the use of Machine and Deep Learning (MDL) methods in Condensed Matter physics has seen a steep increase in the number of problems tackled and methods employed. A number of distinct MDL approaches have been employed in…
We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…
Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamental to the design of targeted materials and holds great…
Ultrarelativistic heavy ion collisions at the laboratory provide a unique chance to study quantum chromodynamics (QCD) under extreme temperature (${\approx}150\,\mathrm{MeV}$) and density (${\approx}1\,\mathrm{GeV}/\mathrm{fm}^3$)…
We describe multiquark clusters in quark matter within a Beth-Uhlenbeck approach in a background gluon field coupled to the underlying chiral quark dynamics using the Polyakov gauge which establishes the center symmetry of color SU(3) that…
Although of practical importance, there is no established modeling framework to accurately predict high-temperature cyclic oxidation kinetics of multi-component alloys due to the inherent complexity. We present a data analytics approach to…
We present a coupled cluster and linear response theory to compute properties of many-electron systems at non-zero temperatures. For this purpose, we make use of the thermofield dynamics, which allows for a compact wavefunction…
We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (M{\o}ller-Plesset, MP) and coupled cluster (CC) theories are used…
Among all the properties required for the design of the next generation of PCM (density, heat capacity, thermal expansion, latent energy, volume change upon melting, corrosion rate, etc.) the thermal transport properties are by far the…
Lattice Quantum Chromodynamics (QCD) is an approach used by theoretical physicists to model the strong nuclear force. This works at the sub-nuclear scale to bind quarks together into hadrons including the proton and neutron. One of the long…
Recently, we proposed a novel method to define and calculate the energy-momentum tensor (EMT) in lattice gauge theory on the basis of the Yang-Mills gradient flow [1]. In this proceedings, we summarize the basic idea and technical steps to…
The properties of hot hadronic matter are of great importance to the studies of heavy-ion collisions, cosmology and compact star formation. I briefly outline the current methods in use in the lattice simulations of QCD thermodynamics at…
A thermodynamic T-matrix approach for elastic 2-body interactions is employed to calculate spectral functions of open and hidden heavy-quark systems in the Quark-Gluon Plasma. This enables the evaluation of quarkonium bound-state properties…
Chemical kinetic models are an essential component in the development and optimisation of combustion devices through their coupling to multi-dimensional simulations such as computational fluid dynamics (CFD). Low-dimensional kinetic models…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
The study of QCD phase diagram is very interesting, but we have never understood it well. This is because we face a problem at finite density in QCD. The problem is called sign problem. It causes a decrease of the calculation accuracy. This…
A remarkable progress has been made in the understanding of the hot and dense QCD matter using lattice gauge theory. The issues which are very well understood as well those which require both conceptual as well as algorithmic advances are…