Related papers: pgm: A Python package for free energy calculations…
We propose an algebraic form for the density of states of quarks and gluons in a Quark-Gluon Plasma (QGP) fireball in quasi-equilibrium with a hadronic medium as $\rho(k)= \frac {\alpha}{k} + {\beta}k + {\delta}k^{2}$, and determine the…
We present the vibrational properties and phonon dispersion for quasi-2D hybrid organic-inorganic perovskites (BA)$_2$CsPb$_2$I$_7$, (HA)$_2$CsPb$_2$I$_7$, (BA)$_2$(MA)Pb$_2$I$_7$, and (HA)$_2$(MA)Pb$_2$I$_7$ calculated from first…
We present an \textit{ab initio} framework to calculate anharmonic phonon frequency and phonon lifetime that is applicable to severely anharmonic systems. We employ self-consistent phonon (SCPH) theory with microscopic anharmonic force…
The massively parallel computation of absolute binding free energy with a well-equilibrated system (MP-CAFEE) has been developed [H. Fujitani, Y. Tanida, M. Ito, G. Jayachandran, C. D. Snow, M. R. Shirts, E. J. Sorin, and V. S. Pande, J.…
Harnessing the power of low-dimensional materials in thermal applications calls for a solid understanding of the anomalous thermal properties of such systems. We analyze thermal conduction in one-dimensional systems by determining the…
Recently, nanofluidics experiments have been used to characterize the behavior of single DNA molecules confined to narrow slits etched with arrays of nanopits. Analysis of the experimental data relies on analytical estimates of the…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum mechanical level, the harmonic contributions to the…
Magnetic layered materials have emerged recently as promising systems to introduce magnetism in structures based on two-dimensional (2D) materials and to investigate exotic magnetic ground states in the 2D limit. In this work, we apply high…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
In this work we study a completely degenerated fermion gas at zero temperature within a semiclassical approximation for the Hamiltonian arising in polymer quantum mechanics. Polymer quantum systems are quantum mechanical models quantized in…
Previous analysis of AstroSat observations of the black hole system MAXI J1535-571, have revealed the presence of a strong Quasi-Periodic Oscillation (QPO) whose frequency is correlated with the high energy spectral index. Here, we fit the…
Phonon drag may be harnessed for thermoelectric generators and devices. Here, we demonstrate the geometric control of the phonon-drag contribution to the thermopower. In nanometer-thin electrically conducting $\beta$-Ga$_2$O$_3$ films…
We present an implementation of alchemical free energy simulations at the quantum mechanical level by directly interpolating the electronic Hamiltonian. The method is compatible with any level of electronic structure theory and requires…
A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global…
We examine a hot pion gas by including medium modifications of the two-body scattering amplitude as well as mean-field effects selfconsistently. In contrast to earlier calculations, the in-medium T-matrix is rather close to the free one…
We present a fast and accurate method to calculate vibrational properties for mechanically unstable high temperature phases that suffer from imaginary frequencies at zero temperature. The method is based on standard finite-difference…
The General Spectral Modeling (GSM) code employs the quasi-static approximation, a standard, low-density methodology that assumes the ionization balance is separable from a determination of the excited-state populations that give rise to…
The topological effects of phonons have been extensively studied in various materials, particularly in the wide-bandgap semiconductor GaN, which has the potential to improve heat dissipation in power electronics due to its intrinsic,…
In this paper, an improved quasi-particle model is presented. Unlike the previous approach of establishing quasi-particle model, we introduce a classical background field (it is allowed to depend on the temperature) to deal with the…