Related papers: State-Specific Orbital Optimization for Enhanced E…
We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…
The electronic structure problem is one of the main problems in modern theoretical chemistry. While there are many already-established methods both for the problem itself and its applications like semi-classical or quantum dynamics, it…
Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized…
Quantum optimization algorithms offer a promising route to finding the ground states of target Hamiltonians on near-term quantum devices. None the less, it remains necessary to limit the evolution time and circuit depth as much as possible,…
Quantum computing opens up new possibilities for the simulation of many-body nuclear systems. As the number of particles in a many-body system increases, the size of the space if the associated Hamiltonian increases exponentially. This…
It has been shown that, starting from the state |0>, in the general case, an arbitrary quantum state |\psi> cannot be prepared with exponential precision in polynomial time. However, we show that for the important special case when |\psi>…
Simulating the time evolution of a physical system at quantum mechanical levels of detail -- known as Hamiltonian Simulation (HS) -- is an important and interesting problem across physics and chemistry. For this task, algorithms that run on…
The variational quantum eigensolver (VQE) remains one of the most popular near-term quantum algorithms for solving the electronic structure problem. Yet, for its practicality, the main challenge to overcome is improving the quantum…
The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-scale quantum devices. In this work, we generalize the VQE…
We give an approximation algorithm for Quantum Max-Cut which works by rounding an SDP relaxation to an entangled quantum state. The SDP is used to choose the parameters of a variational quantum circuit. The entangled state is then…
Excited states of molecules lie in the heart of photochemistry and chemical reactions. The recent development in quantum computational chemistry leads to inventions of a variety of algorithms that calculate the excited states of molecules…
The possibility of performing quantum chemical calculations using quantum computers has attracted much interest. In this regard, variational quantum deflation (VQD) is a quantum-classical hybrid algorithm for the calculation of excited…
Solving problems related to open quantum systems has attracted many interests. Here, we propose a variational quantum algorithm to find the steady state of open quantum systems. In this algorithm, we employ parameterized quantum circuits to…
We present a novel approach for efficient preparation of electronic ground states, leveraging the optimizer ExcitationSolve [J\"ager et al., Comm. Phys. (2025)] and established variational quantum eigensolver-based operator selection…
New generations of ultracold-atom experiments are continually raising the demand for efficient solutions to optimal control problems. Here, we apply Bayesian optimization to improve a state-preparation protocol recently implemented in an…
Variational approaches, such as variational Monte Carlo (VMC) or the variational quantum eigensolver (VQE), are powerful techniques to tackle the ground-state many-electron problem. Often, the family of variational states is not invariant…
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…
Variational Quantum Eigensolvers (VQEs) represent a promising approach to computing molecular ground states and energies on modern quantum computers. These approaches use a classical computer to optimize the parameters of a trial wave…
H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…
We introduce an efficient algorithm for the systematic design of shallow-depth quantum circuits capable of preparing many-body quantum states represented as Matrix Product States (MPS). The proposed method leverages Schmidt spectrum…