Related papers: Quantum Simulation of Molecules without Fermionic …
Virtually, every ab-initio electronic structure method (Coupled Cluster, DMRG, etc.) can be viewed as an algorithm to compress the ground-state wavefunction. This compression is usually obtained by exploiting some physical structure of the…
The procedure for simulating the nuclear magnetic resonance spectrum linked to the spin system of a molecule for a certain nucleus entails diagonalizing the associated Hamiltonian matrix. As the dimensions of said matrix grow exponentially…
We analyze fermionic entanglement and correlation measures in the ground and the low temperature thermal state of the water molecule as a function of the internuclear distance in the context of the full configuration interaction approach.…
This is a review of recent research exploring and extending present-day quantum computing capabilities for fusion energy science applications. We begin with a brief tutorial on both ideal and open quantum dynamics, universal quantum…
A new density matrix and corresponding quantum kinetic equations are introduced for fermions undergoing coherent evolution either in time (coherent particle production) or in space (quantum reflection). A central element in our derivation…
Recently developed quantum algorithms suggest that quantum computers can solve certain problems and perform certain tasks more efficiently than conventional computers. Among other reasons, this is due to the possibility of creating…
One of the major computational bottlenecks in one-body reduced density matrix (1RDM) functional theory is the evaluation of approximate 1RDM functionals and their derivatives. The reason is that more advanced approximate functionals are…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
The direct variational determination of the two-electron reduced-density matrix (2-RDM) is usually carried out under the assumption that the 2-RDM is a real-valued quantity. However, in systems that possess orbital angular momentum…
Fermions are the building blocks of matter, forming atoms and nuclei, complex materials and neutron stars. Our understanding of many-fermion systems is however limited, as classical computers are often insufficient to handle the intricate…
High-dimensional entangled states of light provide novel possibilities for quantum information, from fundamental tests of quantum mechanics to enhanced computation and communication protocols. In this context, the frequency degree of…
Hubertus J. J. van Dam [Phys. Rev. A 93, 052512, 2016] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-determinant wavefunction of fictitious non-interacting…
The multi-mode anharmonic Brownian motion model provides a universal framework for simulating molecular vibrations in condensed phases. When vibrational energy surpasses thermal excitation, quantum effects become significant, necessitating…
Simulating complex systems remains an ongoing challenge for classical computers, while being recognised as a task where a quantum computer has a natural advantage. In both digital and analogue quantum simulations the system description is…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
Quantum computers are promising tools for the simulation of many-body systems, and among those, QCD stands out by its rich phenomenology. Every simulation starts with a codification, and here we succently review a newly developed compact…
A summary is presented of the properties of the coefficient matrices formed by expanding the two-body reduced density matrix in a complete set of two-electron wave functions. Calculating the relationship between the many electron wave…
Despite using a novel model of computation, quantum computers break down programs into elementary gates. Among such gates, entangling gates are the most expensive. In the context of fermionic simulations, we develop a suite of compilation…
We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…