Related papers: Multiscale Modeling of Materials - Concepts and Il…
For problems relating to fracture, a consistent embedding of a quantum (QM) domain in its classical (CM) environment requires that the classical system should yield the same structure and elastic properties as the QM domain for states near…
A quantum system at equilibrium is represented by a corresponding classical system, chosen to reproduce thermodynamic and structural properties. The motivation is to allow application of classical strong coupling theories and molecular…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
A quantum system at equilibrium is represented by a corresponding classical system, chosen to reproduce the thermodynamic and structural properties. The objective is to develop a means for exploiting strong coupling classical methods (e.g.,…
Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
We present an analytical model for describing complex dynamics of a hybrid system consisting of interacting classical and quantum resonant structures. Classical structures in our model correspond to plasmonic nano-resonators of different…
Quantum materials are defined by the emergence of new properties resulting from collective quantum effects and by holding promise for their quantum applications. Novel superconductors, from high-Tc cuprates and iron-based superconductors to…
In the preceding paper, the structure and thermodynamics of a given quantum system was represented by a corresponding classical system having an effective temperature, local chemical potential, and pair potential. Here, that formal…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
Quantum thermodynamics is a powerful theoretical tool for assessing the suitability of quantum materials as platforms for novel technologies. In particular, the modeling of quantum cycles allows us to investigate the heat changes and work…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
Understanding how quantum materials return to equilibrium after being driven into excited states is a fundamental problem in condensed matter physics. A prototypical material, 1T-TaS$_2$, exhibits complex electronic textures made up of…
We investigate the frontier between classical and quantum plasmonics in highly doped semiconductor layers. The choice of a semiconductor platform instead of metals for our study permits an accurate description of the quantum nature of the…
We have developed a method to simulate behavior of nanoporous materials in a molecular dynamics code. The nanoporous solid is produced via a spinodal decomposition of a material brought from a supercritical fluid into the two phase…
The composition of the quantum potential and its role in the breakdown of classical symplectic symmetry in quantum mechanics is investigated. General expressions are derived for the quantum potential in both configuration space and momentum…
The design of electrically driven quantum dot devices for quantum optical applications asks for modeling approaches combining classical device physics with quantum mechanics. We connect the well-established fields of semi-classical…