Related papers: Fast quasi-centroid molecular dynamics
We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemical potentials (voltage) within metallic structures and…
In this paper, we propose a cost-reduced method for finite-temperature molecular dynamics on a near-term quantum computer, Quantum Car-Parrinello molecular dynamics (QCPMD). One of the most promising applications of near-term quantum…
We compute the homogeneous limit of non-hydrodynamic quasinormal modes (QNM's) of a phenomenologically realistic Einstein-Maxwell-Dilaton (EMD) holographic model for the Quark-Gluon Plasma (QGP) that is able to: i) {\it quantitatively}…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success,…
We develop a semiclassical framework for studying quantum particles constrained to curved surfaces using the momentous quantum mechanics formalism, which extends classical phase-space to include quantum fluctuation variables (moments). In a…
Coupled mode theory (CMT) is a powerful framework for decomposing interactions between electromagnetic waves and scattering bodies into resonances and their couplings with power-carrying channels. It has widespread use in few-resonance,…
Nucleon-ion and ion-ion collisions at non relativistic bombarding energies can be described by means of Monte Carlo approaches, such as those based on the Quantum Molecular Dynamics (QMD) model. We have developed a QMD code, to simulate the…
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…
In order to improve the accuracy of molecular dynamics simulations, classical force fields are supplemented with a kernel-based machine learning method trained on quantum-mechanical fragment energies. As an example application, a…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
We present a formalism for the fermionic quasiparticle propagator in a superfluid fermionic system. Starting from a general many-body hamiltonian confined by the two-body instantaneous interaction, the equation of motion for the fermionic…
We have developed a quantum-quasiclassical computational scheme for quantitative treating of the nonseparable quantum-classical dynamics of the 6D hydrogen atom in a strong laser pulse. In this approach, the electron is treated quantum…
The quasi-chemical organization of the potential distribution theorem -- molecular quasi-chemical theory (QCT) -- enables practical calculations and also provides a conceptual framework for molecular hydration phenomena. QCT can be viewed…
Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…
Antisymmetrized molecular dynamics (AMD) with quantum branching processes is reformulated so that it can be applicable to the collisions of heavy nuclei such as Au + Au multifragmentation reactions. The quantum branching process due to the…
An alternative methodology to investigate indirect polyatomic processes with quasi-classical trajectories is proposed, which effectively avoids any binning or weighting procedure while provides rovibrational resolution. Initial classical…
This dissertation unifies one of the central methods of classical rate calculation, `Transition-State Theory' (TST), with quantum mechanics, thereby deriving a rigorous `Quantum Transition-State Theory' (QTST). The resulting QTST is…
The vibrational predissociation of the Ne2Br2(B) van der Waals complex has been investigated using the quasi-classical trajectory method (QCT), in the range of vibrational levels v' = 16-23. Extensive comparison is made with the most recent…
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…