Related papers: Quantum Algorithm for Simulating Single-Molecule E…
Simulating the full dynamics of a quantum field theory over a wide range of energies requires exceptionally large quantum computing resources. Yet for many observables in particle physics, perturbative techniques are sufficient to…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
Following Ref. [Oriols X 2007 Phys. Rev. Lett., 98 066803], an algorithm to deal with the exchange interaction in non-separable quantum systems is presented. The algorithm can be applied to fermions or bosons and, by construction, it…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly…
Simulating response properties of molecules is crucial for interpreting experimental spectroscopies and accelerating materials design. However, it remains a long-standing computational challenge for electronic structure methods on classical…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
Single-molecule junctions - nanoscale systems where a molecule is connected to metallic electrodes - offer a unique platform for studying charge, spin and energy transport in non-equilibrium many-body quantum systems, with few parallels in…
Quantum computers promise significant speedups in solving problems intractable for conventional computers but, despite recent progress, remain limited in scaling and availability. Therefore, quantum software and hardware development heavily…
We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…
Environmental noise and disorder play critical roles in quantum particle and wave transport in complex media, including solid-state and biological systems. Recent work has predicted that coupling between noisy environments and disordered…
Digital quantum computers have the potential to study the dynamics of complex quantum systems. Nonequilibrium open quantum systems are, however, less straightforward to be implemented. Here we consider a collisional model representation of…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
A theory of electron counting statistics in quantum transport is presented. It involves an idealized scheme of current measurement using a spin 1/2 coupled to the current so that it precesses at the rate proportional to the current. Within…
Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
We employ quantum circuit learning to simulate quantum field theories (QFTs). Typically, when simulating QFTs with quantum computers, we encounter significant challenges due to the technical limitations of quantum devices when implementing…
We explore how the fundamental problems in quantum molecular dynamics can be modelled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes…