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We developed a method for fitting machine-learning interatomic potentials with magnetic degrees of freedom, namely, magnetic Moment Tensor Potentials (mMTP). The main feature of our method consists in fitting mMTP to magnetic forces…
We reveal an interplay between temperature and radical concentration necessary to establish thermal mixing (TM) as an efficient dynamic nuclear polarization (DNP) mechanism. We conducted DNP experiments by hyperpolarizing widely used DNP…
Ti-N material system have range of compounds with different stoichiometry like Ti2N, Ti3N2, Ti6N5, Ti4N3 alongwith Ti , TiN and solid solutions of N in Ti with a maximum of 23% solubility. In this work, we develop an interatomic potential…
Tungsten is a promising candidate material in fusion energy facilities. Molecular dynamics (MD) simulations reveal the atomistic scale mechanisms, so they are crucial for the understanding of the macroscopic property deterioration of…
Examination of thermal expansion of two-dimensional (2D) nanomaterials is a challenging theoretical task with either ab-initio or classical molecular dynamics simulations. In this regard, while ab-initio molecular dynamics (AIMD)…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
We show that the temperature of a cavity field can be drastically varied by its interaction with suitably-entangled atom pairs (dimers) traversing the cavity under realistic atomic decoherence. To this end we resort to the hitherto untapped…
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…
An approach is proposed to nuclear pairing at finite temperature and angular momentum, which includes the effects of the quasiparticle-number fluctuation and dynamic coupling to pair vibrations within the self-consistent quasiparticle…
It is shown that the partial temperatures of a homogeneous multicomponent gas mixture in the thermodynamical equilibrium cannot be equal to each other. New general solutions for equilibrium distribution functions of the multicomponent…
Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT-level accurate molecular dynamics simulation and large-scale studies of crystal energetics. Increasingly popular are universal pre-trained potentials,…
In this study, we present a quantum-statistical analysis of H$_2$ and LiH diatomic molecules within the Frost--Musulin potential framework. By combining the analytical bound-state approach to the radial Schr\"odinger problem with the…
A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…
Topological insulators are states of matter distinguished by the presence of symmetry protected metallic boundary states. These edge modes have been characterised in terms of transport and spectroscopic measurements, but a thermodynamic…
Experimental realizations of a variety of atomic binary Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin-statistics. The binary atomic mixtures can exhibit a structural transition…
The thermal properties of bulk copper are investigated by performing ab initio DFT and DFPT calculations and using the quasiharmonic approximation for the free energy. Using both the LDA and the GGA for the exchange-correlation potential,…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
Machine-learning interatomic potentials (MLIPs) have greatly extended the reach of atomic-scale simulations, offering the accuracy of first-principles calculations at a fraction of the cost. Leveraging large quantum mechanical databases and…
We calibrate a (3+1)-dimensional multistage hybrid framework using the measured pseudo-rapidity distribution of charged particles and rapidity distribution of net protons for central Au+Au collisions at $\sqrt{s_{\rm…