Related papers: Implicit solvent sample-based quantum diagonalizat…
Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
In recent years simulations of chemistry and condensed materials has emerged as one of the preeminent applications of quantum computing, offering an exponential speedup for the solution of the electronic structure for certain strongly…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…
The Schwinger Model from Quantum Electrodynamics (QED) has long served as a valuable simplified model for exploring key physical phenomena in Quantum Chromodynamics (QCD)-a field rich with fundamental insights but is substantially more…
We evaluate the Sample-based Krylov Quantum Diagonalization (SKQD) algorithm on one- and two-dimensional Heisenberg models, including strongly correlated regimes in which the ground state is dense. Using problem-informed initial states and…
This paper describes an algorithmic system called SQT for the computer simulation of a wide class of quantum experiments on entangled particles. SQT maintains a hidden internal state for each particle and it provides an initialization…
We present a novel method for solving eigenvalue problems on a quantum computer based on spectroscopy. The method works by coupling a "probe" qubit to a set of system simulation qubits and then time evolving both the probe and the system…
Quantum computers have emerged as a promising platform to simulate the strong electron correlation that is crucial to catalysis and photochemistry. However, owing to the choice of a trial wave function employed in the popular hybrid…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…
Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multi-configurational methods, face computational hurdles in solving the electronic Schr\"odinger…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
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…
We propose and experimentally demonstrate sequential quantum computing (SQC), a paradigm that utilizes multiple homogeneous or heterogeneous quantum processors in hybrid classical-quantum workflows. In this manner, we are able to overcome…
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…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
Simulations of collisions of fundamental particles on a quantum computer are expected to have an exponential advantage over classical methods and promise to enhance searches for new physics. Furthermore, scattering in scalar field theory…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…