Related papers: Topological and AIM analyses beyond the Born-Oppen…
Quantum annealing (QA) has emerged as a powerful technique to solve optimization problems by taking advantages of quantum physics. In QA process, a bottleneck that may prevent QA to scale up is minor embedding step in which we embed…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
We present a framework of an auxiliary field quantum Monte Carlo (QMC) method for multi-orbital Hubbard models. Our formulation can be applied to a Hamiltonian which includes terms for on-site Coulomb interaction for both intra- and…
To obtain an electron-density map from a macromolecular crystal the phase-problem needs to be solved, which often involves the use of heavy-atom derivative crystals and concomitantly the determination of the heavy atom substructure. This is…
Fundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximations that often fail to capture the complexity of many-body…
Molecular Dynamics simulations are essential tools for understanding the dynamic behavior of biomolecules, yet extracting meaningful molecular pathways from these simulations remains challenging due to the vast amount of generated data. In…
We present a quantum theory of ion-atom interaction that is applicable at energies comparable to or smaller than the atomic hyperfine splitting and takes proper account of the effects of identical nuclei. The theory reveals the subtlety and…
Multi-particle correlations between azimuthal angle and mean transverse momentum are a powerful tool for probing size and shape correlations in the initial conditions of heavy-ion collisions. These correlations have also been employed to…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…
The Ramachandran plot is a potent way to understand structures of biomolecules, however, the original formulation of the Ramachandran plot only considers backbone conformations. We formulate a new interpretation of the original Ramachandran…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
Scanning tunneling microscopy (STM) has been a fundamental tool to characterize many-body effects in condensed matter systems, from extended solids to quantum dots. STM of molecules decoupled from the supporting conductive substrate has the…
In this article, we discuss how a kind of hybrid computation, which employs symbolic, numeric, classic, and quantum algorithms, allows us to conduct Hartree-Fock electronic structure computation of molecules. In the proposed algorithm, we…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
We propose a scalable quantum-computing architecture based on cold atoms confined to sites of a tight optical lattice. The lattice is placed in a non-uniform magnetic field and the resulting Zeeman sublevels define qubit states. Microwave…
We develop a theoretical approach to quantum transport through single conjugated organic molecules that accurately accounts for all molecular excited and ground states via a semi-empirical many-body molecular Hamiltonian. We then calculate…
We propose a general formalism for analytical description of multiatomic ensembles interacting with a single mode quantized cavity field under the assumption that most atoms remain un-excited on average. By combining the obtained formalism…
In this thesis we present new results relevant to two important problems in quantum information science: the development of a theory of entanglement and the exploration of the use of controlled quantum systems to the simulation of quantum…
We propose and analyze a novel approach to quantum information processing, in which multiple qubits can be encoded and manipulated using electronic and nuclear degrees of freedom associated with individual alkaline-earth atoms trapped in an…