Related papers: Excited-state nonadiabatic dynamics in explicit so…
We introduce multistate metadynamics for automatic exploration of conical intersection seams between adiabatic Born-Oppenheimer potential energy surfaces in molecular systems. By choosing the energy gap between the electronic states as a…
Photoinduced nonequilibrium states can provide new insight into dynamical properties of strongly correlated electron systems. One of the typical and extensively studied systems is the half-filled one-dimensional extended Hubbard model…
A novel method for identifying the nature of QCD transitions in heavy-ion collision experiments is introduced. PointNet based Deep Learning (DL) models are developed to classify the equation of state (EoS) that drives the hydrodynamic…
Simulating water from first principles remains a significant computational challenge due to the slow dynamics of the underlying system. Although machine-learned interatomic potentials (MLPs) can accelerate these simulations, they often fail…
This work presents the formalism and implementation of excited state nuclear forces within density functional linear response theory (TDDFT) using a plane wave basis set. An implicit differentiation technique is developed for computing…
Momentum-dependent local ansatz (MLA) wavefunction approach to correlated electrons in solids has been extended to the quasiparticle excited states on the basis of the Fermi liquid picture. The quasiparticle energy is derived from the…
Here we outline and test an extension of the energy grained master equation (EGME) for treating nonadiabatic (NA) hopping between different potential energy surfaces, which enables us to model the competition between stepwise collisional…
A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and…
Reliable prediction of turbulent flows is an important necessity across different fields of science and engineering. In Computational Fluid Dynamics (CFD) simulations, the most common type of models are eddy viscosity models that are…
Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have advanced the field of computational chemistry tremendously. However, they require the partitioning of a system into two different regions that are treated at different…
In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We…
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…
We present a discussion of recent progress in excited-state-specific quantum chemistry and quantum Monte Carlo alongside a demonstration of how a combination of methods from these two fields can offer reliably accurate excited state…
Quantum many-body systems pose a formidable computational challenge due to the exponential growth of their Hilbert space. While machine learning (ML) has shown promise as an alternative paradigm, most applications remain at the…
We argue the feasibility to study the phase structure of a quantum physical system on quantum devices via adiabatic preparation of states. We introduce a novel method and successfully test it in application to the Schwinger model in the…
Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…
Obtaining the exciton dynamics of large photosynthetic complexes by using mixed quantum mechanics/molecular mechanics (QM/MM) is computationally demanding. We propose a machine learning technique, multi-layer perceptrons, as a tool to…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
We introduce an event-driven simulation scheme for overdamped dynamics of frictionless hard spheres subjected to external forces, neglecting hydrodynamic interactions. Our event-driven approach is based on an exact equation of motion which…
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular systems with two coupled electronic states. Employing a quantum-mechanically exact mapping of the two-level problem to a spin-1/2 coherent state, we…