Related papers: Quantum Defect Theory for Cold Chemistry with Prod…
The catastrophe theory is applied to a nuclear cluster model and an effective model for QCD at low energy. The study of quantum phase transitions in the cluster model was considered in an earlier publication, but restricted to spherical…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
Ab initio quantum chemical methods for accurately computing interactions between molecules have a wide range of applications but are often computationally expensive. Hence, selecting an appropriate method based on accuracy and computational…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
We implemented combination of DMFT and $GW$ in its fully self-consistent way, one shot $GW$ approximation, and quasiparticle self-consistent scheme, and studied how well these combined methods perform on H$_2$ molecule as compared to more…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
Hybrid quantum/molecular mechanics models (QM/MM methods) are widely used in material and molecular simulations when MM models do not provide sufficient accuracy but pure QM models are computationally prohibitive. Adaptive QM/MM coupling…
The atomistic-to-continuum (a/c) coupling methods, also known as the quasicontinuum (QC) methods, are a important class of concurrent multisacle methods for modeling and simulating materials with defects. The a/c methods aim to balance the…
Studies of chemical reactions by a single pair of atoms in a well defined quantum state constitute a corner stone in quantum chemistry. Yet, the number of demonstrated techniques which enable observation and control of a single chemical…
The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach…
We present a comprehensive error analysis of two prototypical atomistic-to-continuum coupling methods of blending type: the energy-based and the force-based quasicontinuum methods. Our results are valid in two and three dimensions, for…
Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic correlation. In this paper, we develop a quantum linear…
How does a chemical reaction proceed at ultralow temperatures? Can simple quantum mechanical rules such as quantum statistics, single scattering partial waves, and quantum threshold laws provide a clear understanding for the molecular…
The low-temperature regime of charge-qubit decoherence due to its Coulomb interaction with electrons tunneling through Luttinger liquid quantum-point contact (QPC) is investigated. The study is focused on quantum detector properties of…
Individually trapped Rydberg atoms show significant promise as a platform for scalable quantum simulation and for development of programmable quantum computers. In particular, the Rydberg blockade effect can be used to facilitate both fast…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
In this study, we reexamine the long-range interaction between two atoms placed in an equilibrium thermal radiation environment. Employing the formalism of quantum electrodynamics at finite temperatures, we derive an expression for the…
In this paper, we provide the two-body exact solutions of two dimensional (2D) Schr\"{o}dinger equation with isotropic $\pm 1/r^3$ interactions. Analytic quantum defect theory are constructed base on these solutions and are applied to…
Radiative decay processes at cold and ultra cold temperatures for Sulfur atoms colliding with protons are investigated. The MOLPRO quantum chemistry suite of codes was used to obtain accurate potential energies and transition dipole…
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…