Related papers: Simulating nuclear and electronic quantum effects …
Electronically excited states of molecules are at the heart of photochemistry, photophysics, as well as photobiology and also play a role in material science. Their theoretical description requires highly accurate quantum chemical…
Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a…
Trapped ions excited to high-lying electronic states combine strongly coupled collective vibrational and electronic degrees of freedom with long-ranged interparticle interactions. These ingredients enable the quantum simulation of…
Enzyme-catalysed reactions involve two distinct timescales. There is a short timescale on which enzymes bind to substrate molecules to produce bound complexes, and a comparatively long timescale on which the complex is transformed into a…
Recent advances in both theory and computational power have created opportunities to simulate biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble simulations are now widely used to compute a number of…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…
We propose a method for the algorithmic quantum simulation of memory effects described by integrodifferential evolution equations. It consists in the systematic use of perturbation theory techniques and a Markovian quantum simulator. Our…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
The quantum nature of nuclei plays an important role in the accurate modelling of light atoms such as hydrogen, but it is often neglected in simulations due to the high computational overhead involved. It has recently been shown that…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
We develop a Python-based open-source package to analyze the results stemming from ab initio molecular-dynamics simulations of fluids. The package is best suited for applications on natural systems, like silicate and oxide melts,…
This paper explores the interplay between quantum nuclear motion and anharmonicity, which causes nontrivial effects on the structural and dynamical characteristics of silicene, a two-dimensional (2D) allotrope of silicon with interesting…
The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium…
Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying atomic structure evolution, structural deformation, phase transitions, recrystallization as well as electron emission…
Systems of interacting quantum spins show a rich spectrum of quantum phases and display interesting many-body dynamics. Computing characteristics of even small systems on conventional computers poses significant challenges. A quantum…
Quantum Mechanics/Molecular Mechanics (QM/MM) simulations are a popular approach to study various features of large systems. A common application of QM/MM calculations is in the investigation of reaction mechanisms in condensed-phase and…
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…