Related papers: Quantum algorithm for imaginary-time Green's funct…
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.…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
A model is proposed to study the hybrid exciton in a quantum dot-dendrimer systems. The semiconductor organic hybrid exciton is studied using a "real space" Green's function method and a diagrammatic technique. The energy of the hybrid…
The generating function of a Hamiltonian $H$ is defined as $F(t)=\langle e^{-itH}\rangle$, where $t$ is the time and where the expectation value is taken on a given initial quantum state. This function gives access to the different moments…
The real- and imaginary-time evolution of quantum states are powerful tools in physics, chemistry, and beyond, to investigate quantum dynamics, prepare ground states or calculate thermodynamic observables. On near-term devices, variational…
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…
Covariant relativistic quantum theory is used to study the covariant Green's function, which can be used to determine the proper time evolved wave functions that are solutions to the covariant Schr\"odinger type equation for a massive spin…
This paper summarizes a quantum algorithm of [R.D. Somma, et.al., Phys. Rev. Lett. 101, 130504 (2008)] that simulates a classical annealing process for solving discrete optimization problems. The complexity of the quantum algorithm scales…
Quantum simulation of complex quantum systems and their properties often requires the ability to prepare initial states in an eigenstate of the Hamiltonian to be simulated. In addition, to compute the eigenvalues of a Hamiltonian is in…
We introduce two kinds of quantum algorithms to explore microcanonical and canonical properties of many-body systems. The first one is a hybrid quantum algorithm that, given an efficiently preparable state, computes expectation values in a…
A majority of numerical scientific computation relies heavily on handling and manipulating matrices, such as solving linear equations, finding eigenvalues and eigenvectors, and so on. Many quantum algorithms have been developed to advance…
We present an approach to simulating quantum computation based on a classical model that directly imitates discrete quantum systems. Qubits are represented as harmonic functions in a 2D vector space. Multiplication of qubit representations…
We show in detail how the Jordan-Wigner transformation can be used to simulate any fermionic many-body Hamiltonian on a quantum computer. We develop an algorithm based on appropriate qubit gates that takes a general fermionic Hamiltonian,…
Harnessing the full power of nascent quantum processors requires the efficient management of a limited number of quantum bits with finite lifetime. Hybrid algorithms leveraging classical resources have demonstrated promising initial results…
The computation of molecular excitation energies is essential for predicting photo-induced reactions of chemical and technological interest. While the classical computing resources needed for this task scale poorly, quantum algorithms…
The complex-time method for quantum tunneling is studied. In one-dimensional quantum mechanics, we construct a reduction formula for a Green function in the number of turning points based on the WKB approximation. This formula yields a…
The Gibbs partition function is an important quantity in describing statistical properties of a system in thermodynamic equilibrium. There are several proposals to calculate the partition functions on near-team quantum computers. However,…
Quantum simulation can help us study poorly understood topics such as high-temperature superconductivity and drug design. However, existing quantum simulation algorithms for current quantum computers often have drawbacks that impede their…
We write the Green function of the $d$-dimensional hypercubic lattice in a piecewise form covering the entire real frequency axis. Each piece is a single integral involving modified Bessel functions of the first and second kinds. The…
Digital quantum computers provide a computational framework for solving the Schr\"{o}dinger equation for a variety of many-particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed…