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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…
Quantum computers can efficiently simulate highly entangled quantum systems, offering a solution to challenges facing classical simulation of Quantum Field Theories (QFTs). This paper presents an alternative to traditional methods for…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
We aim to explore a more efficient way to simulate few-body dynamics on quantum computers. Instead of mapping the second quantization of the system Hamiltonian to qubit Pauli gates representation via the Jordan-Wigner transform, we propose…
High-energy particle collisions can convert energy into matter through the inelastic production of new particles. Quantum computers are an ideal platform for simulating the out-of-equilibrium dynamics of collisions and the formation of…
Quantum computers open up new avenues for modelling the physical properties of materials and molecules. Density Functional Theory (DFT) is the gold standard classical algorithm for predicting these properties, but relies on approximations…
We develop theoretical methods for the implementation of creation and destruction operators in separate registers of a quantum computer, allowing for a transparent and dynamical creation and destruction of particle modes in second…
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…
Quantum algorithms offer significant speedups over their classical counterparts for a variety of problems. The strongest arguments for this advantage are borne by algorithms for quantum search, quantum phase estimation, and Hamiltonian…
We propose a method to solve the electronic Schr\"odinger equation for strongly correlated systems by applying a unitary transformation to reduce the complexity of the physical Hamiltonian. In particular, we seek a transformation that maps…
Traditional methods in quantum chemistry rely on Hartree-Fock-based Slater-determinant (SD) representations, whose underlying zeroth-order picture assumes separability by particle. Here, we explore a radically different approach, based on…
The fidelity susceptibility serves as a universal probe for quantum phase transitions, offering an order-parameter-free metric that captures ground-state sensitivity to Hamiltonian perturbations and exhibits critical scaling. Classical…
Quantum computers have the potential to transform the ways in which we tackle some important problems. The efforts by companies like Google, IBM and Microsoft to construct quantum computers have been making headlines for years. Equally…
Quantum superposition and entanglement of physical states can be harnessed to solve some problems which are intractable on a classical computer implementing binary logic. Several algorithms have been proposed to utilize the quantum nature…
{Many-body quantum states at thermal equilibrium are ubiquitous in nature. Investigating their dynamical properties is a formidable task due to the complexity of the Hilbert space they live in. Quantum computers may have the potential to…
The negative hydrogen ion is the first three body quantum problem whose ground state energy is calculated using the `Chandrasekhar Wavefunction' that accounts for the electron-electron correlation. Solving multi-body systems is a daunting…
Solving the Anderson impurity model typically involves a two-step process, where one first calculates the ground state of the Hamiltonian, and then computes its dynamical properties to obtain the Green's function. Here we propose a hybrid…
The Gell-Mann & Low theorem is a cornerstone of Quantum Field Theory (QFT) and condensed matter physics, and many-body perturbation theory is a foundational tool for treating interactions. However, their integration into quantum algorithms…
The Quantum Fourier Transform (QFT) is a fundamental component of many quantum computing algorithms. In this paper, we present an alternative method for factoring this transformation. Inspired by this approach, we introduce a new quantum…