Related papers: Electronic Structure Calculatins and the Ising Mac…
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
Bosonic quantum devices offer a novel approach to realize quantum computations, where the quantum two-level system (qubit) is replaced with the quantum (an)harmonic oscillator (qumode) as the fundamental building block of the quantum…
Ising machines are a form of quantum-inspired processing-in-memory computer which has shown great promise for overcoming the limitations of traditional computing paradigms while operating at a fraction of the energy use. The process of…
Simulation of quantum systems is notoriously challenging for classical computers, while quantum hardware is naturally well-suited for this task. However, the imperfections of contemporary quantum systems poses a considerable challenge in…
Combinatorial optimization problems are ubiquitous in industrial applications. However, finding optimal or close-to-optimal solutions can often be extremely hard. Because some of these problems can be mapped to the ground-state search of…
Many combinatorial optimization problems can be reformulated as finding the ground state of the Ising model. Existing Ising solvers are mostly inspired by simulated annealing. Although annealing techniques offer scalability, they lack…
The hydrogen molecules $H_2$ and $(H_2)_2$ are analyzed with electronic correlations taken into account between the $1s$ electrons exactly. The optimal single-particle Slater orbitals are evaluated in the correlated state of $H_2$ by…
A general real-space multigrid algorithm MIKA (Multigrid Instead of the K-spAce) for the self-consistent solution of the Kohn-Sham equations appearing in the state-of-the-art electronic-structure calculations is described. The most…
We present a procedure to solve the Schroedinger equation of two interacting electrons in a quantum dot in the presence of an external magnetic field within the context of quasi-exactly-solvable spectral problems. We show that the…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
In this paper, we propose a map which connects nucleons bound in nuclei and Ising spins in Ising model. This proposal is based on the fact that the description of states of nucleons and Ising spins could share the same type of observables.…
This research demonstrates that Ising machines can effectively solve optimal elemental configuration searches in crystals, with Au-Cu alloys serving as an example. The energy function is derived using the cluster expansion method in the…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Dynamics of a quantum system can be described by coupled Heisenberg equations. In a generic many-body system these equations form an exponentially large hierarchy that is intractable without approximations. In contrast, in an integrable…
Structure-preserving algorithms and algorithms with uniform error bound have constituted two interesting classes of numerical methods. In this paper, we blend these two kinds of methods for solving nonlinear Hamiltonian systems with highly…
We propose a hybrid quantum-classical algorithm to compute approximate solutions of binary combinatorial problems. We employ a shallow-depth quantum circuit to implement a unitary and Hermitian operator that block-encodes the weighted…
Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with desired properties, and require solving the…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
We present a proposal for the realization of entanglement Hamiltonians in one-dimensional critical spin systems with strongly interacting cold atoms. Our approach is based on the notion that the entanglement spectrum of such systems can be…