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The infrared absorption spectrum of the protonated water dimer (H5O2+) is simulated in full dimensionality (15D) in the spectral range 0-4000 cm-1. The calculations are performed using the Multiconfiguration Time-Dependent Hartree (MCTDH)…
We propose an improvement of the differential method for the computation of the equation of state of QCD from lattice simulations. In contrast to the earlier differential method our technique yields positive pressure for all temperatures…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
Nuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established, studies involving condensed matter often neglect or…
Measurement-device-independent quantum key distribution (MDI QKD) offers great security in practice because it removes all detector side channels. However, conducting MDI QKD over free-space channels is challenging. One of the largest…
We introduce an approach for calculating perturbative corrections to the ring-polymer instanton approximation to tunneling splittings (RPI+PC), by computing higher-order terms in the asymptotic expansion in $\hbar$. The resulting method…
An accurate channel estimation is crucial for the novel time domain synchronous orthogonal frequency-division multiplexing (TDS-OFDM) scheme in which pseudo noise (PN) sequences serve as both guard intervals (GI) for OFDM data symbols and…
In this work we propose a new algorithm for the computation of statistical equilibrium quantities on a cubic lattice when both an energy and a statistical temperature are involved. We demonstrate that the pivot algorithm used in situations…
An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…
We propose a model for the QCD running coupling constant based on the Analytical Inverse QCD Coupling Constant concept with an additional regularization in the low momentum region. Analyticity in the $q^2$-complex plane, where $q$ is the…
We propose a quantum Monte Carlo (QMC) algorithm for non-equilibrium dynamics in a system with a parameter varying as a function of time. The method is based on successive applications of an evolving Hamiltonian to an initial state and…
The ability to predict accurate thermodynamic and kinetic properties in biomolecular systems is of both scientific and practical utility. While both remain very difficult, predictions of kinetics are particularly difficult because rates, in…
Accurately predicting turbulent flows remains a central challenge in fluid dynamics due to their high dimensionality and intrinsic nonlinearity. Recent developments in quantum algorithms and machine learning offer new opportunities for…
We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RPMD method uses the imaginary-time path-integral…
The equations of the temperature-accelerated molecular dynamics (TAMD) method for the calculations of free energies and partition functions are analyzed. Specifically, the exponential convergence of the law of these stochastic processes is…
Spatial multiscale methods have established themselves as useful tools for extending the length scales accessible by conventional statics (i.e., zero temperature molecular dynamics). Recently, extensions of these methods, such as the…
A new three-dimensional (3D) multiphase computational fluid dynamics (CFD) model for adsorption physics in packed beds of spherical beads is developed and validated. The model is constituted at a macroscopic scale that integrates new…
Latent Consistency Model (LCM) extends the Consistency Model to the latent space and leverages the guided consistency distillation technique to achieve impressive performance in accelerating text-to-image synthesis. However, we observed…
The design of microfluidic devices is a cumbersome and tedious process that can be significantly improved by simulation. Methods based on Computational Fluid Dynamics (CFD) are considered state-of-the-art, but require extensive compute time…