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The resistivity, magnetoresistance and in-field heat capacity measurements were performed on GdPt$_{2}$ intermetallic compound. The magnetocaloric parameters $\Delta T_{ad}$ and $-\Delta S$ were derived from the in-field heat capacity data.…
Nonadiabatic molecular dynamics offers a powerful tool for studying the photochemistry of molecular systems. Key to any nonadiabatic molecular dynamics simulation is the definition of its initial conditions, ideally representing the initial…
Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…
Shifting the Curie temperature in dependence on both uniaxial pressure and electric field in BaTiO$_3$ crystals was studied based on literature data. It was shown that both these dependences perfectly coincide when adjusting the scale.…
We propose a relationship between thermodynamic phase transitions and ground-state quantum phase transitions in systems with variable Hamiltonian parameters. It is based on a link between zeros of the canonical partition function at complex…
Computing excited states of many-body quantum Hamiltonians is a fundamental challenge in computational physics and chemistry, with state-of-the-art methods broadly classified into variational (critical point search) and linear response…
The dynamics of phase transitions (PT) in quantum field theories at finite temperature is most accurately described within the framework of dimensional reduction. In this framework, thermodynamic quantities are computed within the…
We establish an analytical criterion for dynamical thermalization within harmonic systems, applicable to both classical and quantum models. Specifically, we prove that thermalization of various observables, such as particle energies in…
Different methods to extract the temperature and density in heavy ion collisions are compared using a statistical model tailored to reproduce many experimental features at low excitation energy. The model assumes a sequential decay of an…
The machine learning potential (MLP) based molecular dynamics (MD) method was applied for constructing the pressure-temperature phase diagram in the barium titanate (BaTiO3) crystals. The nuclear quantum effects (NQEs) on the phase…
Simulating finite temperature phase transitions from first-principles is computationally challenging. Recently, molecular dynamics (MD) simulations using machine-learned force fields (MLFFs) have opened a new avenue for finite-temperature…
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…
Path integral calculations of equilibrium isotope effects and isotopic fractionation are expensive due to the presence of path integral discretization errors, statistical errors, and thermodynamic integration errors. Whereas the…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
While it is well-known that every nearly-periodic Hamiltonian system possesses an adiabatic invariant, extant methods for computing terms in the adiabatic invariant series are inefficient. The most popular method involves the heavy…
Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an…
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…
We review the basic ideas of the dynamical mean field theory (DMFT) and some of the insights into the electronic structure of strongly correlated electrons obtained by this method in the context of model Hamiltonians. We then discuss the…
A model in which a projectile like fragment can be simply regarded as a remnant after removal of some part of the projectile leads to an excited fragment. This excitation energy can be calculated with a Hamiltonian that gives correct…
We report a systematic investigation of dc magnetization and ac susceptibility, as well as anisotropic magnetocaloric effect in bulk CrI$_3$ single crystals. A second-stage magnetic transition was observed just below the Curie temperature…