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Using a realistic molecular catalyst system, we conduct scaling studies of ab initio molecular dynamics simulations using the CP2K code on both Intel Xeon CPU and NVIDIA V100 GPU architectures. We explore using process placement and…
We demonstrate that Multi-Body Dissipative Particle Dynamics (MDPD) can be used as an efficient computational tool for the investigation of nanoscale capillary impregnation of confined geometries. As an essential prerequisite, a novel model…
We combine three-dimensional (3D) large-eddy simulations (LES) and resolvent analysis to design active separation control techniques on a NACA 0012 airfoil. Spanwise-periodic flows over the airfoil at a chord-based Reynolds number of…
Dynamics of neutral atoms in nonuniform magnetic fields, typical of quadrupole magnetic traps, is considered by applying an accurate method for solving nonlinear systems of differential equations. This method is more general than the…
The accurate description of large molecular systems in complex environments remains an ongoing challenge for the field of computational chemistry. This problem is even more pronounced for photo-induced processes, as multiple excited…
We develop the theory describing the quantum coupled dynamics of the center-of-mass motion of a nanoparticle and an ensemble of ions co-trapped in a dual-frequency linear Paul trap. We first derive analytical expressions for the motional…
Nanophotonics systems have recently been studied under the perspective of non-Hermitian physics. Given their potential for wavefront control, nonlinear optics and quantum optics, it is crucial to develop predictive tools to assist their…
Quantum state transformations that are robust to experimental imperfections are important for applications in quantum information science and quantum sensing. Counterdiabatic (CD) approaches, which use knowledge of the underlying system…
The computational demand posed by applying multi-Slater determinant trials in phaseless auxiliary-field quantum Monte Carlo methods (MSD-AFQMC) is particularly significant for molecules exhibiting strong correlations. Here, we propose using…
We present a method to study rare nonadiabatic dynamics in open quantum systems using transition path sampling and quantum jump trajectories. As with applications of transition path sampling to classical dynamics, the method does not rely…
The structure and dynamics of important biological quasi-two-dimensional systems, ranging from cytoskeletal gels to tissues, are controlled by nematic order, flow, defects and activity. Continuum hydrodynamic descriptions combined with…
The folding of RNA and DNA strands plays crucial roles in biological systems and bionanotechnology. However, studying these processes with high-resolution numerical models is beyond current computational capabilities due to the timescales…
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. Here, by simulating the infrared…
Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF,…
We present a thermodynamically consistent energetic variational model for active nematics driven by ATP hydrolysis, with a focus on the coupling between chemical reactions and mechanical dynamics. Extending the classical Toner-Tu framework,…
In this work the determination of low-energy bound states in Quantum Chromodynamics is recast so that it is linked to a weak-coupling problem. This allows one to approach the solution with the same techniques which solve Quantum…
The atomistic-to-continuum (a/c) coupling methods, also known as the quasicontinuum (QC) methods, are a important class of concurrent multisacle methods for modeling and simulating materials with defects. The a/c methods aim to balance the…
Flavins are the chromophores in several blue-light-sensitive photoreceptor proteins and act as redox cofactors in many enzymes relevant for biological processes. Despite their biological relevance and numerous, detailed optical…
We present an Adaptively Biased Molecular Dynamics (ABMD) method for the computation of the free energy surface of a reaction coordinate using non-equilibrium dynamics. The ABMD method belongs to the general category of umbrella sampling…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…