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We apply the computational methodology of phase retrieval to the problem of folding heteropolymers. The ground state fold of the polymer is defined by the intersection of two sets in the configuration space of its constituent monomers: a…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
Many quantum phases, from topological orders to superfluids, are destabilized at finite temperature by the proliferation and motion of topological defects such as anyons or vortices. Conventional protection mechanisms rely on energetic gaps…
We study a generic model of self-assembling chains which can branch and form networks with branching points (junctions) of arbitrary functionality. The physical realizations include physical gels, wormlike micells, dipolar fluids and…
Plasma spectroscopy is a fundamental tool for diagnosing laboratory and astrophysical plasmas. Accurate interpretation of spectra depends upon precise modeling and comprehension of Stark broadening and other mechanisms affecting spectral…
Using Monte Carlo dynamics and the Monte Carlo Histogram Method, the simple three-dimensional 27 monomer lattice copolymer is examined in depth. The thermodynamic properties of various sequences are examined contrasting the behavior of good…
We first discuss the geometrical construction and the main mathematical features of the maximum-entropy-production/steepest-entropy-ascent nonlinear evolution equation proposed long ago by this author in the framework of a fully quantum…
In this paper we derive Kl\"umper-Batchelor-Pearce-Destri-de Vega type nonlinear integral equations for describing the thermodynamics in the sine-Gordon model, when a chemical potential coupled to the topological charge is also present in…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
We analyze work extraction protocols using the long-lived quantum coherence of a three-level quantum system, which is coupled to a thermal bath through dipole-monopole interactions. We identify situations where persistent quantum coherence…
The force-assisted desorption kinetics of a macromolecule from adhesive surface is studied theoretically, using the notion of tensile (Pincus) blobs, as well as by means of Monte-Carlo (MC) and Molecular Dynamics (MD) simulations. We show…
We develop a Monte Carlo framework to analyze the statistics of quantum work in correlated electron systems. Using the Ising-Kondo model in heavy fermions as a paradigmatic platform, we thoroughly illustrate the process of determining the…
We present here a brief overview of our work in developing a convolutionless quantum master equation approach suitable for mesoscopic sized systems. Our final equation can be used in the regimes where the golden rule approach is not…
A new particle-based sampling and approximate inference method, based on electrostatics and Newton mechanics principles, is introduced with theoretical ground, algorithm design and experimental validation. This method simulates an…
Subsurface sequestration of CO2 has received attention from the global scientific community in response to climate change concerns due to higher concentrations of CO2 in the atmosphere. Mathematical models have thus been developed to aid…
We study energy transport in the integrable $\mathbb Z_3$ parafermionic chain using the partitioning protocol. By exploiting the Bethe-ansatz solution for the thermodynamics of the system, we develop a generalized hydrodynamic description…
This paper develops entropy stable (ES) adaptive moving mesh schemes for the 2D and 3D special relativistic hydrodynamic (RHD) equations. They are built on the ES finite volume approximation of the RHD equations in curvilinear coordinates,…
A theory for thermodynamic induction (TI) under isothermal conditions is presented. This includes a treatment of the Helmholtz free energy budget available for a gate variable to utilize towards aiding another variable's approach towards…
Constraints on work extraction are fundamental to our operational understanding of the thermodynamics of both classical and quantum systems. In the quantum setting, finite-time control operations typically generate coherence in the…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…