相关论文: An approximate method for calculating transfer int…
A chemo-mechanical model for a finite-strain elasto-viscoplastic material containing multiple chemical components is formulated and an efficient numerical implementation is developed to solve the resulting transport relations. The numerical…
Generally, the first step in modeling molecular magnets involves obtaining the low-lying eigenstates of a Heisenberg exchange Hamiltonian which conserves total spin and belongs usually to a non-Abelian point group. In quantum chemistry, it…
We discuss a scheme for a full superdense coding of entangled photon states employing only linear-optics elements. By using the mixed basis consisting of four states that are unambiguously distinguishable by a standard and polarizing beam…
The trajectory surface hopping method has been widely used in the simulation of charge transport in organic semiconductors. In the present study, we employ the machine learning (ML) based Hamiltonian to simulate the charge transport in…
We consider electronic transport through break-junctions bridged by a single molecule in the Kondo regime. We describe the system by a two-channel Anderson model. We take the tunneling matrix elements to depend on the position of the…
In this exposition we investigate further the general methodology proposed in [Mo2] to study properties of the ground states of a translation invariant Hamiltonian for one lattice dimensional quantum spin chain $\cla=\otimes_{\IZ}M_d$,…
In this paper, we propose a high order residual distribution conservative finite difference scheme for solving steady state conservation laws. A new type of WENO (weighted essentially non-oscillatory) termed as WENO-ZQ integration is used…
Here we describe an efficient numerical implementation of the Bethe-Salpeter equation to obtain the excitonic spectrum of semiconductors. This is done on the electronic structure calculated either at the simplest tight-binding level or…
We calculate the electronic transport properties of a system which is irradiated by a homogeneous microwave field. Within a Boltzmann equation approach, a general expression for the conductivity tensor is derived and evaluated for a quasi…
We have developed a method to systematically compute the form of Rashba- and Dresselhaus-like contributions to the spin Hamiltonian of heterostructures to an arbitrary order in the wavevector k. This is achieved by using the double group…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
Computational codes based on the Diffusion Monte Carlo method can be used to determine the quantum state of two-electron systems confined by external potentials of various nature and geometry. In this work, we show how the application of…
Majorana fermion representations of the algebra associated with spin, charge, and flavor currents have been used to transform the two-channel Kondo Hamiltonian. Using a path integral formulation, we derive a reduced effective action with…
In this paper we derive analytical relations between probabilities of the excited state transfers and entanglements calculated by both the Wootters and positive partial transpose (PPT) criteria for the arbitrary spin system with single…
In this article, we propose an efficient method for sampling the relevant state space in condensed phase reactions. In the present method, the reaction is described by solving the electronic Schr\"{o}dinger equation for the solute atoms in…
Accurate evaluation of nearly singular integrals plays an important role in many boundary integral equation based numerical methods. In this paper, we propose a variant of singularity swapping method to accurately evaluate the layer…
A general method for computing kinetic isotope effects is described. The method uses the quantum-instanton approximation and is based on the thermodynamic integration with respect to the mass of the isotopes and on the path-integral…
The exact single-magnon entanglement evolution in Heisenberg chains is obtained using the Quantum Correlation Transfer Function (QCTF) formulation. A dual, i.e., frequency and time-domain, analysis shows that the transient dynamics of…
The effort to generate matrix exponentials and associated differentials, required to determine the time evolution of quantum systems, frequently constrains the evaluation of problems in quantum control theory, variational circuit…
We suggest a new method of studying coherence in finite level systems coupled to the environment and use it for the Hamiltonian that has been used to describe the light-harvesting pigment-protein complex. The method works with the adiabatic…