Related papers: Encoding electronic ground-state information with …
Under suitable assumptions, the algorithms in [Lin, Tong, Quantum 2020] can estimate the ground state energy and prepare the ground state of a quantum Hamiltonian with near-optimal query complexities. However, this is based on a block…
The quantum simulation of real molecules and materials is one of the most highly anticipated applications of quantum computing. Algorithms for simulating electronic structure using a first-quantized plane wave representation are especially…
There are many ways to numerically represent of chemical systems in order to compute their electronic structure. Basis functions may be localized in real-space (atomic orbitals), in momentum-space (plane waves), or in both components of…
We investigate the 2D weakly interacting Bose-Einstein condensate in a rotating trap by the tools of quantum information theory. The critical exponents of the ground state fidelity susceptibility and the correlation length of the system are…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
We introduce in detail our newly developed \textit{ab initio} LDA+Gutzwiller method, in which the Gutzwiller variational approach is naturally incorporated with the density functional theory (DFT) through the "Gutzwiller density functional…
The preparation of thermal equilibrium states is important for the simulation of condensed-matter and cosmology systems using a quantum computer. We present a method to prepare such mixed states with unitary operators, and demonstrate this…
Dissipative quantum systems are sometimes phenomenologically described in terms of a non-hermitian hamiltonian $H$, with different left and right eigenvectors forming a bi-orthogonal basis. It is shown that the dynamics of waves in open…
A key issue in Quantum Information is finding an adequate description of mesoscopic systems that is simpler than full quantum formalism yet retains crucial information about non-classical phenomena like entanglement. In particular, the…
We provide an efficient and general route for preparing non-trivial quantum states that are not adiabatically connected to unentangled product states. Our approach is a hybrid quantum-classical variational protocol that incorporates a…
'Tis said, to know others is to be learned, to know oneself, wise - I demonstrate that it could be more fundamental than knowing the rest of nature, by applying classical computational principles and engineering hindsight to derive and…
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…
Molecules are many body systems with a substantial amount of entanglement between their electrons. Is there a way to break the molecular bond of a diatomic molecule and obtain two atoms in their ground state which are still entangled and…
Prof. Bonitz and his collaborators have made seminal contributions to the study of the uniform electron fluid and the electron-proton fluid, viz., hydrogen, in using {\it ab initio} simulations, as reflected in this festschrift. Here we…
Topological phases of matter$\unicode{x2013}$comprising both insulators and semimetals$\unicode{x2013}$offer great potential for quantum applications, but identifying new candidates remains challenging due to expensive first-principles…
We propose a quantum-classical hybrid variational algorithm, the quantum orbital minimization method (qOMM), for obtaining the ground state and low-lying excited states of a Hermitian operator. Given parameterized ansatz circuits…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…