Related papers: Quantum Computation of Hydrogen Bond Dynamics and …
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limitations (including limited coherence times, gate infidelities,…
Basic problems of the semiclassical microscopic modelling of strongly interactingsystems are discussed within the framework of Quantum Molecular Dynamics (QMD). This model allows to study the influence of several types of nucleonic…
While traditionally regarded as an obstacle to quantum coherence, recent breakthroughs in quantum optics have shown that the dissipative interaction of a qubit with its environment can be leveraged to protect quantum states and synthesize…
Spectroscopy underpins modern scientific discovery across diverse disciplines. While experimental spectroscopy probes material properties through scattering or radiation measurements, computational spectroscopy combines theoretical models…
Trapped ions are among the most promising systems for practical quantum computing (QC). The basic requirements for universal QC have all been demonstrated with ions and quantum algorithms using few-ion-qubit systems have been implemented.…
We present the bond-calculus, a process algebra for modelling biological and chemical systems featuring nonlinear dynamics, multiway interactions, and dynamic bonding of agents. Mathematical models based on differential equations have been…
Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom.…
Strongly-coupled gauge theories far from equilibrium may exhibit unique features that could illuminate the physics of the early universe and of hadron and ion colliders. Studying real-time phenomena has proven challenging with…
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…
Molecules with an excess number of hydrogen-bonding partners play a crucial role in fundamental chemical processes, ranging from the anomalous diffusion in supercooled water to the transport of aqueous proton defects and the ordering of…
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing…
We study the quantum dynamics of a single mode/particle interacting inhomogeneously with a large number of particles and introduce an effective approach to find the accessible Hilbert space where the dynamics takes place. Two relevant…
The global coupling of few-level quantum systems ("spins") to a discrete set of bosonic modes is a key ingredient for many applications in quantum science, including large-scale entanglement generation, quantum simulation of the dynamics of…
WavePacket is an open-source program package for numeric simulations in quantum dynamics. It can solve time-independent or time-dependent linear Schr\"odinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled…
Quantum computers are rapidly becoming more capable, with dramatic increases in both qubit count and quality. Among different hardware approaches, trapped-ion quantum processors are a leading technology for quantum computing, with…
We present a practical workflow to compute the potential energy curve of the hydrogen molecule on near intermediate-scale quantum (NISQ) devices. The proposed approach uses an extrapolation scheme to deliver, with only few qubits, full…
Quantum computing has gained a lot of attention recently, and scientists have seen potential applications in this field using quantum computing for Cryptography and Communication to Machine Learning and Healthcare. Protein folding has been…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
We develop a hybrid oscillator-qubit processor framework for quantum simulation of strongly correlated fermions and bosons that avoids the boson-to-qubit mapping overhead encountered in qubit hardware. This framework gives exact…