Related papers: A variational approach to nucleation simulation
Modulating liquid-to-solid transitions and the resulting crystalline structure for tailored properties is much desired. Colloidal systems are exemplary to this end, but the fundamental knowledge gaps in relating the influence of…
We use neural networks to represent the characteristic function of many-body Gaussian states in the quantum phase space. By a pullback mechanism, we model transformations due to unitary operators as linear layers that can be cascaded to…
We study nucleation dynamics of Ising model in a topology that consists of two coupled random networks, thereby mimicking the modular structure observed in real-world networks. By introducing a variant of a recently developed forward flux…
We explore the preparation of specific nuclear states on gate-based quantum hardware using variational algorithms. Large scale classical diagonalization of the nuclear shell model have reached sizes of $10^9 - 10^{10}$ basis states, but are…
In this paper, we study porous media flows in heterogeneous stochastic media. We propose an efficient forward simulation technique that is tailored for variational Bayesian inversion. As a starting point, the proposed forward simulation…
Quantum computing uses the physical principles of very small systems to develop computing platforms which can solve problems that are intractable on conventional supercomputers. There are challenges not only in building the required…
We present a computer simulation study of a (6,12)-Lennard-Jones fluid confined to a slit pore, formed by two uniform planes. These interact via (3,9)-Lennard-Jones potential with the fluid particles. When the fluid approaches the…
One of the most promising applications of quantum computing is simulating quantum many-body systems. However, there is still a need for methods to efficiently investigate these systems in a native way, capturing their full complexity. Here,…
The phenomenon of solidification of a substance from its liquid phase is of the greatest practical and theoretical importance, and atomistic simulations can provide precious information towards its understanding and control. Unfortunately,…
Generative models are a promising tool to address the sampling problem in multi-body and condensed-matter systems in the framework of statistical mechanics. In this work, we show that normalizing flows can be used to learn a transformation…
Liquid-liquid phase transitions have been found experimentally or by computer simulations in many compounds such as water, hydrogen, sulfur, phosphorus, carbon, silica, and silicon. Limited valence model implemented via event-driven…
Using molecular simulation, we study the nucleation of liquid droplets from binary mixtures and determine the free energy of nucleation along entropic pathways. To this aim, we develop the $\mu_1 \mu_2 VT-S$ method, based on the…
In this manuscript, we describe a new configurational bias Monte Carlo technique for the simulation of peptides. We focus on the biologically relevant cases of linear and cyclic peptides. Our approach leads to an efficient,…
We apply the recently developed adaptive ensemble optimization technique to simulate dense Lennard-Jones fluids and a particle-solvent model by broad-histogram Monte Carlo techniques. Equilibration of the simulated fluid is improved by…
We calculate bubble-nucleation rates for (2+1)-dimensional scalar theories at high temperature. Our approach is based on the notion of a real coarse-grained potential. The region of applicability of our method is determined through internal…
There are many problems in biochemistry that are difficult to study experimentally. Simulation methods are appealing due to direct availability of atomic coordinates as a function of time. However, direct molecular simulations are…
Spontaneous structural rearrangements play a central role in the organization and function of complex biomolecular systems. In principle, physics-based computer simulations like Molecular Dynamics (MD) enable us to investigate these…
We recently introduced a fluid-dynamical model for simulating relativistic nuclear collisions in the presence of a first-order phase transition and made explorative studies of head-on lead-lead collisions. We give here a more detailed…
We report a Phase Switch Monte Carlo (PSMC) method study of the freezing line of the Lennard-Jones (LJ) fluid. Our work generalizes to soft potentials the original application of the method to hard sphere freezing, and builds on a previous…
A known limitation of time-dependent mean-field approaches is a lack of quantum tunneling for collective motions such as in sub-barrier fusion reactions. As a first step toward a solution, a time-dependent model is considered using a…