Related papers: Efficient Quantum Simulation of Non-Adiabatic Mole…
Adiabatic quantum computation has recently attracted attention in the physics and computer science communities, but its computational power was unknown. We describe an efficient adiabatic simulation of any given quantum algorithm, which…
Demonstrating the practical utility of Noisy Intermediate-Scale Quantum (NISQ) hardware for recurrent tasks in Computer-Aided Drug Discovery is of paramount importance. We tackle this challenge by performing three-dimensional protein…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
The quest for real-time dynamic optimization solutions in the process industry represents a formidable computational challenge, particularly within the realm of applications like model-predictive control, where rapid and reliable…
Adiabatic quantum control is a powerful tool for quantum engineering and a key component in some quantum computation models, where accurate control over the timing of the involved pulses is not needed. However, the adiabatic condition…
An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects. The former can be captured in ab initio molecular dynamics…
Nuclear quantum effects (NQEs) play an essential role in many atomistic systems, yet their explicit inclusion in molecular simulations remains challenging. Path-integral molecular dynamics (PIMD) provides a rigorous framework for…
Quantum computational fluid dynamics (QCFD) offers a promising alternative to classical computational fluid dynamics (CFD) by leveraging quantum algorithms for higher efficiency. This paper introduces a comprehensive QCFD method, including…
Simulations of scattering processes are essential in understanding the physics of our universe. Computing relevant scattering quantities from ab initio methods is extremely difficult on classical devices because of the substantial…
Counterdiabatic (CD) driving is a powerful technique for accelerating adiabatic quantum computing. However, it becomes self-limiting in complex optimizations like the Sherrington-Kirkpatrick model: long evolution times $T$ needed to…
Two-dimensional spectroscopy (2DS) is a powerful ultrafast technique for probing electronic and vibrational dynamics in complex microscopic systems. Extracting detailed information on system dynamics and system-bath interactions from 2DS…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
We develop a multi-state generalisation of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new approach extends the original MASH method to be able to treat…
A class of surface hopping algorithms is studied comparing two recent Landau-Zener (LZ) formulas for the probability of nonadiabatic transitions. One of the formulas requires a diabatic representation of the potential matrix while the other…
We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations. The method is designed to correct for…
The accurate representation of numerous physical, chemical, and biological processes relies heavily on differential equations (DEs), particularly nonlinear differential equations (NDEs). While understanding these complex systems…
We revisit a recent proposal to model nonadiabatic problems with a complex-valued Hamiltonian through a phase-space surface hopping (PSSH) algorithm employing a pseudo-diabatic basis. Here, we show that such a pseudo-diabatic PSSH (PD-PSSH)…
Simulating charge and energy transfer in extended molecular networks requires an effective model to include the environment because it significantly affects the quantum dynamics. A prototypical effect known as Environment-Assisted Quantum…
Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…
Predicting the three-dimensional (3D) structure of a protein from its primary sequence of amino acids is known as the protein folding (PF) problem. Due to the central role of proteins' 3D structures in chemistry, biology and medicine…