Related papers: Determining Molecular Ground State with Quantum Im…
In this work, we extend the x-ray constrained wavefunction fitting approach, a key method in quantum crystallography for charge density reconstruction, to incorporate experimental observables beyond x-ray diffraction. Unlike traditional…
By simulating the real-time multielectron wavefunction with the multi-configurational time-dependent Hartree-Fock (MCTDHF) approach, we conduct an \textit{ab initio} study of the single-photon ionization process of a body-fixed water…
The matrix product state (MPS) ansatz offers a promising approach for finding the ground state of molecular Hamiltonians and solving quantum chemistry problems. Building on this concept, the proposed technique of quantum circuit MPS (QCMPS)…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
We consider the task of simulating time evolution under a Hamiltonian $H$ within its low-energy subspace. Assuming access to a block-encoding of $H'=(H-E)/\lambda$ for some $E \in \mathbb R$, the goal is to implement an…
We consider the trial wavefunctions for the Fractional Quantum Hall Effect (FQHE) that are given by conformal blocks, and construct their associated edge excited states in full generality. The inner products between these edge states are…
Hamiltonian simulation is a domain where quantum computers have the potential to outperform their classical counterparts. One of the main challenges of such quantum algorithms is increasing the system size, which is necessary to achieve…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
We present a quantum computational framework using Hamiltonian Truncation (HT) for simulating real-time scattering processes in $(1+1)$-dimensional scalar $\phi^4$ theory. Unlike traditional lattice discretisation methods, HT approximates…
Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin…
Background: The symmetry-unrestricted Hartree-Fock-Bogoliubov (HFB) simulation is important for describing various quantum many-body systems. However, the HFB problem in Cartesian coordinate space is numerically challenging. Purpose: For…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
This thesis explores the application of the Symmetry-Breaking/Symmetry-Restoration methodology on quantum computers to better approximate a Hamiltonian's ground state energy within a variational framework in many-body physics. This involves…
We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems.…
We numerically investigate quantum circuit elementary-gate level instantiations of the standard Quantum Phase Estimation (QPE) algorithm for the task of computing the ground-state energy of a quantum magnet; the disordered fully-connected…
We investigate the behavior of disordered interacting electrons in the insulating regime. Our study is based on the quantum Coulomb glass model which is obtained from the classical Coulomb glass by adding hopping matrix elements between…
Over the past few years one of us (Murthy) in collaboration with R. Shankar has developed an extended Hamiltonian formalism capable of describing the ground state and low energy excitations in the fractional quantum Hall regime. The…
Obtaining a precise form for the predicted gravitational wave (GW) spectrum from a phase transition is a topic of great relevance for beyond Standard Model (BSM) physicists. Currently, the most sophisticated semi-analytic framework for…
This paper presents symmetry classes of the Hartree-Fock (HF) solutions of spin and orbital ordered states in a t_{2g} Hubbard model on a two-dimensional square lattice. Using a group theoretical bifurcation theory of the Hartree Fock…
We study properties of some known trial wavefunctions in bilayer quantum Hall systems at the total filling factor $ \nu_{T}=1 $. In particular, we find that the properties of a meron wavefunction and a natural "quasi-hole" wave function are…