Related papers: QBIOL: A quantum bioelectrochemical software based…
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…
Computation of biological processes creates great promise for everyday life and great challenges for physical scientists. Simulations of molecular dynamics appeal to biologists as a natural extension of structural biology. Once biologists…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…
The field of structural bioinformatics has seen significant advances with the use of Molecular Dynamics (MD) simulations of biological systems. The MD methodology has allowed to explain and discover molecular mechanisms in a wide range of…
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated…
Recently, a first-of-its-kind operating system for programmable quantum network nodes was developed, called QNodeOS. Here, we present an extension of QNodeOS called Qoala, which introduces (1) a unified program format for hybrid interactive…
Single-cell RNA sequencing (scRNA-seq) data simulation is limited by classical methods that rely on linear correlations, failing to capture the intrinsic, nonlinear dependencies. No existing simulator jointly models gene-gene and cell-cell…
This work presents a comprehensive overview of variational quantum computing and their key role in advancing quantum simulation. This work explores the simulation of quantum systems and sets itself apart from approaches centered on…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
We discuss three different aspects of the quantum dynamics of bio-molecular systems and more generally complex networks in the presence of strongly coupled environments. Firstly, we make a case for the systematic study of fundamental…
Quantum computing has demonstrated the potential to solve computationally intensive problems more efficiently than classical methods. Many software engineering tasks, such as test case selection, static analysis, code clone detection, and…
All-atom molecular simulation serves as a quintessential ``computational microscope'' for understanding the machinery of life, yet it remains fundamentally limited by the trade-off between quantum-mechanical (QM) accuracy and biological…
Anharmonic potential quantum system play crucial role in physics as they provide a more realistic description of oscillatory phenomena, which often deviate from the idealized harmonic model. However, simulating such system on classical…
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorithms for chemistry have matured considerably, the…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Efficient simulation of quantum mechanical problems can be performed in a quantum computer where the interactions of qubits lead to the realization of various problems possessing quantum nature. Spin-Boson Model (SBM) is one of the striking…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
Simulating chemical dynamics is computationally challenging, especially for nonadiabatic dynamics, where numerically exact classical simulations scale exponentially with system size, becoming intractable for even small molecules. On quantum…