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In the present chapter, we discuss an approach for transition from discrete to continuum description of thermomechanical behavior of solids. The transition is carried out for several anharmonic systems: one-dimensional crystal,…
We investigate the dynamic structure factor of a system of Bose particles at zero temperature using quantum Monte Carlo methods. Interactions are modeled using a hard-sphere potential of size $a$ and simulations are performed for values of…
A new microcanonical equilibrium state is introduced for quantum systems with finite-dimensional state spaces. Equilibrium is characterised by a uniform distribution on a level surface of the expectation value of the Hamiltonian. The…
Liquid helium under negative pressures represents a unique possibility for studying nucleation and growth dynamics of cavities at low temperatures down to absolute zero. We analyze the growth dynamics of cavities and determine the…
The Ising nematic quantum critical point (QCP) associated with the zero temperature transition from a symmetric to a nematic {\it metal} is an exemplar of metallic quantum criticality. We have carried out a minus sign-free quantum Monte…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
We study the thermodynamics and kinetics of folding for a small peptide. Our data rely on Monte Carlo simulations where the interactions among all atoms are taken into account. Monte Carlo kinetics is used to study folding of the peptide at…
The ground state properties of spin-polarized deuterium (D$\downarrow$) at zero temperature are obtained by means of the diffusion Monte Carlo calculations within the fixed-node approximation. Three D$\downarrow$ species have been…
The non-equilibrium statistical mechanics and kinetic theory for a model of a confined quasi-two-dimensional gas of inelastic hard spheres is presented. The dynamics of the particles includes an effective mechanism to transfer the energy…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
We present an inelastic neutron scattering study of liquid and solid hydrogen carried out using the wide Angular Range Chopper Spectrometer at Oak Ridge National Laboratory. From the observed dynamic structure factor, we obtained empirical…
In this text, we implement a monte carlo algorithm to study thermodynamic properties of ice. Our program, written in Python, is open-sourced and available at https://github.com/AKnightWing/ColdAsIce. We develop a novel scheme to compute the…
We use the path-integral Monte Carlo (PIMC) method and state-of-the-art two-body and three-body potentials to calculate the fourth virial coefficients $D(T)$ of $^4$He and $^3$He as functions of temperature from 2.6K to 2000K. We derive…
A two-dimensional half-filled lattice gas model with nearest-neighbor attractive interaction is studied where particles are coupled to two thermal baths at different temperatures $T_1$ and $T_2$. The hopping of particles is governed by the…
We use the diffusion quantum Monte Carlo to revisit the enthalpy-pressure phase diagram of the various products from the different proposed decompositions of H$_2$S at pressures above 150~GPa. Our results entails a revision of the…
Thermodynamic properties of the quantum Heisenberg spin chains with S = 1/2, 1, and 3/2 are investigated using the transfer-matrix renormalization-group method. The temperature dependence of the magnetization, susceptibility, specific heat,…
We consider thermodynamic properties, e.g. specific heat, magnetic susceptibility, of alternating Heisenberg spin chains. Due to a hidden Ising symmetry these chains can be decomposed into a set of finite chain fragments. The problem of…
Previous experimental realizations of Dicke model in atomic or ionic systems are based on global observables assuming uniform spin-boson coupling, while inevitable experimental nonuniformity on the one hand requires site-resolved…
The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…
Quantum thermodynamics is a powerful theoretical tool for assessing the suitability of quantum materials as platforms for novel technologies. In particular, the modeling of quantum cycles allows us to investigate the heat changes and work…