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This paper reviews Irradiation Driven Molecular Dynamics (IDMD) - a novel computational methodology for atomistic simulations of the irradiation driven transformations of complex molecular systems implemented in the MBN Explorer software…
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development,…
Strongly interacting systems are known to often spontaneously develop exotic ground states under certain conditions. For instance, spin nematic phases have been discovered in various magnetic models. Such phases, which break spin symmetry…
We introduce a novel NMR approach that extends the capabilities of indirect dynamic nuclear polarization (DNP) under magic-angle spinning to probe the local environment of half-integer spin quadrupolar nuclei. Compared to…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
We study the two-dimensional motion of a magnetic skyrmion driven by a ratchetlike polarized electric current that is periodic in both space and time. Some general cases are considered, in each of which,in the low temperature and adiabatic…
A non-intrusive model order reduction (MOR) method that combines features of the dynamic mode decomposition (DMD) and the radial basis function (RBF) network is proposed to predict the dynamics of parametric nonlinear systems. In many…
The inelastic scanning tunneling microscopy (STM) has been shown recently (Loth et al. Science 329, 1628 (2010)) to be extendable as to access the nanosecond, spin-resolved dynamics of magnetic adatoms and molecules. Here we analyze…
The available theoretical approaches aiming at describing Dynamic Nuclear spin Polarization (DNP) in solutions containing molecules of biomedical interest and paramagnetic centers are not able to model the behaviour observed upon varying…
An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD) [J. Chem.…
This paper introduces a random-batch molecular dynamics (RBMD) package for fast simulations of particle systems at the nano/micro scale. Different from existing packages, the RBMD uses random batch methods for nonbonded interactions of…
Dissolution dynamical nuclear polarization has been applied in various fields, including chemistry, biology, and medical science. To expand the scope of these applications, the nuclear singlet state, which is decoherence-free against…
Fast quantum spin manipulation is needed to design spin-based quantum logic gates and other quantum applications. Here, we construct exact evolution operator of the nitrogen-vacancy-center (NV) spin in diamond under external magnetic fields…
An accurate description of nonadiabatic dynamics of molecular species on metallic surfaces poses a serious computational challenge associated with a multitude of closely-spaced electronic states. We propose a mixed quantum-classical scheme…
We study the quantum dynamics of a non-interacting spin ensemble under the effect of a reservoir by applying the framework of the non-Hermitian Hamiltonian operators. Theoretically, the two-level model describes the quantum spin system and…
A parallel implementation of coupled spin-lattice dynamics in the LAMMPS molecular dynamics package is presented. The equations of motion for both spin only and coupled spin-lattice dynamics are first reviewed, including a detailed account…
Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first principles electronic structure techniques, such simulations can be carried out in a practical manner using…
Nonlinear plastic modes (NPMs) are collective displacements that are indicative of imminent plastic instabilities in elastic solids. In this work we formulate the atomistic theory that describes the reversible evolution of NPMs and their…
In the first part of a series of two papers, we present in considerable detail a collision-driven molecular dynamics algorithm for a system of nonspherical particles, within a parallelepiped simulation domain, under both periodic or…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…