相关论文: Nonadiabatic Field with Triangle Window Functions …
Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…
The intrinsic nuclear shapes deviating from a sphere not only manifest themselves in nuclear collective states but also play important roles in determining nuclear potential energy surfaces (PES's) and fission barriers. In order to describe…
Dynamical systems methods are used to investigate global behavior of the spatially flat Friedmann-Robertson-Walker cosmological model in gravitational theory with a non-minimally coupled scalar field and a constant potential function. We…
We introduce the coherent state mapping ring-polymer molecular dynamics (CS-RPMD), a new method that accurately describes electronic non-adiabatic dynamics with explicit nuclear quantization. This new approach is derived by using coherent…
A single-loop scenario is proposed to realize nonadiabatic geometric quantum computation. Conventionally, a so-called multi-loop approach is used to remove the dynamical phase accumulated in the operation process for geometric quantum…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
Steady-state density functional theory, called i-DFT, is employed to compute spectral and transmission properties of general interacting nanoscale regions coupled to electronic reservoirs. Exchange-correlation functionals are constructed…
Field localization, characterized by mode volume, is central to optics, photonics, and all light-matter interactions. Smaller mode volumes amplify the electric field per photon, enhancing spontaneous emission, strengthening nonlinear…
We introduce an efficient stochastic interacting particle-field (SIPF) algorithm with no history dependence for computing aggregation patterns and near singular solutions of parabolic-parabolic Keller-Segel (KS) chemotaxis system in three…
We present and implement a new scheme for independent control of both the final and the transient population utilizing the symmetry properties of the system. By proper pulse shaping, utilizing the invariance of the two-photon absorption to…
Continuum or discrete polarizable models for the study of optoelectronic processes in embedded subsystems rely mostly on the restriction of the surrounding electronic dielectric response to its low frequency limit. Such a description hinges…
We develop a theoretical framework for the exploration of quantum mechanical coherent population transfer phenomena, with the ultimate goal of constructing faithful models of devices for classical and quantum information processing…
Carbon solubility in face-centered cubic Ni-W alloys and the phase diagram of C-Ni-W are investigated by means of first principle calculations and semi-grand canonical Monte Carlo simulations. With density functional theory (DFT) total…
The physical phase of Causal Dynamical Triangulations (CDT) is known to be described by an effective, one-dimensional action in which three-volumes of the underlying foliation of the full CDT play a role of the sole degrees of freedom. Here…
A realistic two-center shell model for fusion is proposed, which is based on two spherical Woods-Saxon potentials and the potential separable expansion method. This model describes the single-particle motion in a fusing system. A technique…
We present a simple geometrical "fluidic" approximation to the non-adiabatic part of the Kohn-Sham potential, $v_{\mathrm{KS}}$, of time-dependent density functional theory. This part of $v_{\mathrm{KS}}$ is often crucial, but most…
We consider the problem of navigating a nonlinear dynamical system from some initial set to some target set while avoiding collision with an unsafe set. We extend the concept of density function to control density function (CDF) for solving…
The formalism based on Correlated Basis Functions (CBF) and the cluster-expansion technique has been recently employed to derive an effective interaction from a realistic nuclear Hamiltonian. One of the main objectives of the work described…
We develop and implement an exact conical intersection nonadiabatic wave packet dynamics method that combines the local diabatic representation, Strang splitting for the total molecular propagator, and discrete variable representation with…
New classical modalities of atomic force microscopy continue to emerge to achieve higher spatial, spectral, and temporal resolution for nanometrology of materials. Here, we introduce the concept of a quantum mechanical modality that…