Related papers: Excited-state nonadiabatic dynamics in explicit so…
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…
We present a model intended for rapid sampling of ground and excited state potential energy surfaces for first-row transition metal active sites. The method is computationally inexpensive and is suited for dynamics simulations where (1)…
The contribution of nuclear quantum effects (NQEs) to the properties of various hydrogen-bound systems, including biomolecules, is increasingly recognized. Despite the development of many acceleration techniques, the computational overhead…
Virtual excitations, inherent to ultrastrongly coupled light-matter systems, induce measurable modifications in system properties, offering a novel resource for quantum technologies. In this work, we demonstrate how these virtual…
The operation of near-term quantum technologies requires the development of feasible, implementable, and robust strategies of controlling complex many body systems. To this end, a variety of techniques, so-called "shortcuts to adiabaticty",…
Charge transfer multiplet (CTM) theory is a computationally undemanding and highly mature method for simulating the soft X-ray spectra of first-row transition metal complexes. However, CTM theory has seldom been applied to the simulation of…
An elementary excitation in an aggregate of coupled particles generates a collective excited state. We show that the dynamics of these excitations can be controlled by applying a transient external potential which modifies the phase of the…
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method…
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…
Fewest-switches surface hopping (FSSH) is the most popular method for simulating photochemical processes of molecular systems. Recently, we have constructed long short-term memory (LSTM) networks as a propagator for electronic subsystems in…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
Incorporating nuclear quantum effects into nonadiabatic dynamics remains a significant challenge. Herein we introduce new nonadiabatic dynamics approaches based on the recently developed constrained nuclear-electronic orbital (CNEO) theory.…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
Photodoped states are widely observed in laser-excited Mott insulators, in which charge excitations are quickly created and can exist beyond the duration of the external driving. Despite the fruitful experimental explorations, theoretical…
The spectral features of water clusters provide important information on their structure and dynamics and can assist in deciphering the nature of the local environment of aqueous solutions in a variety of different conditions. Accurately…
We describe a parallel linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM. Forces are obtained using the Hellman-Feynmann relationship,…
We present a machine learning (ML) framework that predicts $G_0W_0$ quasiparticle energies across molecular dynamics (MD) trajectories with high accuracy and efficiency. Using only DFT-derived mean-field eigenvalues and exchange-correlation…
We introduce two methods for speeding up adiabatic quantum computations by increasing the energy between the ground and first excited states. Our methods are even more general. They can be used to shift a Hamiltonian's density of states…