Related papers: Molecular Quantum Computations on a Protein
Quantum computers promise to solve certain problems that are intractable for classical computers, such as factoring large numbers and simulating quantum systems. To date, research in quantum computer engineering has focused primarily at…
In this study, the Quantum-Train Quantum Fast Weight Programmer (QT-QFWP) framework is proposed, which facilitates the efficient and scalable programming of variational quantum circuits (VQCs) by leveraging quantum-driven parameter updates…
In this study, we utilized the quantum flow (QFlow) method to perform quantum simulations of correlated systems. The QFlow approach allows for sampling large sub-spaces of the Hilbert space by solving coupled variational problems in reduced…
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…
Practical applications of quantum computers require millions of physical qubits and it will be challenging for individual quantum processors to reach such qubit numbers. It is therefore timely to investigate the resource requirements of…
We propose a hybrid classical-quantum digitized-counterdiabatic algorithm to tackle the protein folding problem on a tetrahedral lattice. Digitized-counterdiabatic quantum computing is a paradigm developed to compress quantum algorithms via…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
We propose an effective approach to rapid estimation of the energy spectrum of quantum systems with the use of machine learning (ML) algorithm. In the ML approach (back propagation), the wavefunction data known from experiments is…
Quantum algorithms based on classical processing of individual samples have recently emerged as the most effective and robust methods to approximate ground-state wave functions of many-body quantum systems on pre-fault-tolerant and…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
Quantum computers are on the brink of surpassing the capabilities of even the most powerful classical computers. This naturally raises the question of how one can trust the results of a quantum computer when they cannot be compared to…
Corrosion presents a major challenge to the longevity and reliability of products across various industries, particularly in the aerospace sector. Corrosion arises from chemical processes occurring on an atomistic scale, which lead to…
Theoretical predictions for high-energy collision processes at particle colliders, such as the Large Hadron Collider (LHC), rely on calculations in perturbative Quantum Chromodynamics (QCD), which are often computationally challenging. In…
The simulation of complex quantum systems on a quantum computer is studied, taking the kicked Harper model as an example. This well-studied system has a rich variety of dynamical behavior depending on parameters, displays interesting…
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties…
Accurate and scalable methods for computational quantum chemistry can accelerate research and development in many fields, ranging from drug discovery to advanced material design. Solving the electronic Schrodinger equation is the core…
Quantum devices may overcome limitations of classical computers in studies of nuclear structure functions and parton Wigner distributions of protons and nuclei. In this talk, we discuss a worldline approach to compute nuclear structure…
Quantum computers are promising tools for simulating many-body quantum systems due to their potential scaling advantage over classical computers. While significant effort has been expended on many-fermion systems, here we simulate a model…
Quantum chemistry is one of the most promising near-term applications of quantum computers. Quantum algorithms such as variational quantum eigen solver (VQE) and variational quantum deflation (VQD) algorithms have been mainly applied for…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…