Related papers: Quantum Simulation of Molecules without Fermionic …
We introduce a fingerprint representation of molecules based on a Fourier series of atomic radial distribution functions. This fingerprint is unique (except for chirality), continuous, and differentiable with respect to atomic coordinates…
Quantum simulators are controllable quantum systems that can reproduce the dynamics of the system of interest, which are unfeasible for classical computers. Recent developments in quantum technology enable the precise control of individual…
A potential approach for demonstrating quantum advantage is using quantum computers to simulate fermionic systems. Quantum algorithms for fermionic system simulation usually involve the Hamiltonian evolution and measurements. However, in…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
We numerically analyze the feasibility of a platform-neutral, general strategy to perform quantum simulations of fermionic lattice field theories under open boundary conditions. The digital quantum simulator requires solely one- and…
Reduced density matrices are central to describing observables in many-body quantum systems. In electronic structure theory, the two-particle reduced density matrix (2-RDM) suffices to determine the energy and other key properties. Recent…
Numerical simulation is an important method for verifying the quantum circuits used to simulate low-energy nuclear states. However, real-world applications of quantum computing for nuclear theory often generate deep quantum circuits that…
Quantum computing is a promising new area of computing with quantum algorithms offering a potential speedup over classical algorithms if fault tolerant quantum computers can be built. One of the first applications of the classical computer…
In this study, we introduce a parametric function designed to describe the energy distribution of the observed particle within the framework of two-body decays involving one undetected particle, analyzed using the pseudo-rest frame…
The quantum state of a light beam can be represented as an infinite dimensional density matrix or equivalently as a density on the plane called the Wigner function. We describe quantum tomography as an inverse statistical problem in which…
Simulation of interacting electron systems is one of the great challenges of modern quantum chemistry and solid state physics. Controllable quantum systems offer the opportunity to create artificial structures which mimic the system of…
Quantum computing has been increasingly applied in nuclear physics. In this work, we combine quantum computing with the complex scaling method to address the resonance problem. Due to the non-Hermiticity introduced by complex scaling,…
The mapping of fermionic states onto qubit states, as well as the mapping of fermionic Hamiltonian into quantum gates enables us to simulate electronic systems with a quantum computer. Benefiting the understanding of many-body systems in…
To quantify the effect of decoherence in quantum measurements, it is desirable to measure not merely the square modulus of the spatial wavefunction, but the entire density matrix, whose phases carry information about momentum and how pure…
We describe a simple method to find the ground state energy without calculating the expectation value of the Hamiltonian in the time-evolving block decimation algorithm with tensor network states. For example, we consider quantum…
Including the effect of the molecular environment in the numerical modeling of time-resolved electronic spectroscopy remains an important challenge in computational spectroscopy. In this contribution, we present a general approach for the…
The microscopic wave functions of the composite fermion theory can incorporate electron mass anisotropy by a trivial rescaling of the coordinates. These wave functions are very likely adiabatically connected to the actual wave functions of…
We investigate the quantum computing of the vibrational dynamics of CO$_2$ and H$_2$O by constructing the vibrational Hamiltonian in qubit and qudit form by two types of qubit encodings (binary and direct) and a qudit encoding. We simulate…
Free energy calculations are at the heart of physics-based analyses of biochemical processes. They allow us to quantify molecular recognition mechanisms, which determine a wide range of biological phenomena from how cells send and receive…
In order to evaluate, validate, and refine the design of new quantum algorithms or quantum computers, researchers and developers need methods to assess their correctness and fidelity. This requires the capabilities of quantum circuit…