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Making use of first-principles calculations we analyze the effect of quantum ionic fluctuations and lattice anharmonicity on the crystal structure and superconductivity of I-43m CH4-H3S, one of the lowest enthalpy structures in the C-S-H…
The recent prediction of a metastable high-symmetry Fm$\bar{3}$m phase of LaBH$_8$ gives hopes to reach high superconducting critical temperatures at affordable pressures among ternary hydrogen-rich compounds. Making use of first-principles…
We use the quantum action to study quantum chaos at finite temperature. We present a numerical study of a classically chaotic 2-D Hamiltonian system - harmonic oscillators with anharmonic coupling. We construct the quantum action…
The approximate representation of a quantum solid as an equivalent composite semi-classical solid is considered for insulating materials. The composite is comprised of point ions moving on a potential energy surface. In the classical bulk…
In this work we investigate the transient solidification of a Lennard-Jones liquid using non-equilibrium molecular dynamics simulations and continuum heat transfer theory. The simulations are performed in slab-shaped boxes, where a cold…
We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the critical pressure of the phase transition between phase VIII…
An integrable anharmonic oscillator is presumably simulable by a classical computer and therefore by a quantum computer. An integrable anharmonic oscillator whose Hamiltonian is of normal type and quartic in the canonical coordinates is not…
Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss…
We introduce and theoretically demonstrate a quantum metamaterial made of dense ultracold neutral atoms loaded into an inherently defect-free artificial crystal of light, immune to well-known critical chal- lenges inevitable in conventional…
We analyze the problem of directed quantum transport induced by external exponentially correlated telegraphic noise. In addition to quantum nature of the heat bath, nonlinearity of the periodic system potential brings in quantum…
We study a large class of strongly interacting condensate-like materials, which can be characterized by a normalizable complex-valued function. A quantum wave equation with logarithmic nonlinearity is known to describe such systems, at…
We study the nonequilibrium steady-state of a fully-coupled network of $N$ quantum harmonic oscillators, interacting with two thermal reservoirs. Given the long-range nature of the couplings, we consider two setups: one in which the number…
This paper is a generalization of previous work on the use of classical canonical transformations to evaluate Hamiltonian path integrals for quantum mechanical systems. Relevant aspects of the Hamiltonian path integral and its measure are…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
We consider the nonequilibrium work distribution of a quantum oscillator with modulated angular frequency. We examine the discrete-to-continuous transition of the distribution as the temperature and the degree of nonadiabaticity of the…
Quantum fluctuations are inherent in open quantum systems and they affect not only the statistical properties of the initial state but also the time evolution of the system. Using a generic minimal model, we show that quantum noise…
We predict a quantum phase transition in fcc Ca under hydrostatic pressure. Using density functional theory, we find at pressures below 80 kbar, the topology of the electron charge density is characterized by nearest neighbor atoms…
The charmonium potential at non-zero temperature has been studied using gauge configurations with anisotropic lattices and 2+1 dynamical flavors of light sea quarks. We use the HAL QCD time-dependent method developed for the study of…
The canonical approach for finite density lattice QCD has a numerical instability. This instability makes it difficult to use the method reliably at the finite real chemical potential region. We studied this instability in detail and found…