相关论文: A Physically Based Analytical Model to Predict Qua…

The potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure methods is a challenging task due to the high computational…

Quantum computers are capable of calculating the energy gap of two electronic states by using the quantum phase difference estimation (QPDE) algorithm. The Bayesian inference based implementations for the QPDE have been reported so far, but…

A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…

Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…

We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials,…

We present a way to manipulate an electron trapped in a layered quantum dot based on near-threshold properties of one-body potentials. We show that potentials with a simple global parameter allows the manipulation of the wave function…

A three-dimensional numerical model of vesicle electrohydrodynamics in the presence of DC electric fields is presented. The vesicle membrane is modeled as a thin capacitive interface through the use of a semi-implicit level set Jet scheme.…

Using the Feynman path integral representation of quantum mechanics it is possible to derive a model of an electron in a random system containing dense and weakly-coupled scatterers, see [Proc. Phys. Soc. 83, 495-496 (1964)]. The main goal…

A Pearson Effective Potential model for including quantization effects in the simulation of nanoscale nMOSFETs has been developed. This model, based on a realistic description of the function representing the non zero-size of the electron…

Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…

We develop a quantum-classical hybrid algorithm to calculate the analytical second-order derivative of the energy for the orbital-optimized variational quantum eigensolver (OO-VQE), which is a method to calculate eigenenergies of a given…

The three-dimensional nonlinear dynamics of an electron gas in a semiconductor quantum well is analyzed in terms of a self-consistent fluid formulation and a variational approach. Assuming a time-dependent localized profile for the fluid…

Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…

We introduce the notion of electronic enthalpy for first-principles structural and dynamical calculations of finite systems under pressure. An external pressure field is allowed to act directly on the electronic structure of the system…

A calculation of the classical analogue for the quantum wave function and local denity of states, in energy representation, is presented for simple Hamiltonian systems. Sucha analogous were proposed by M. V. Berry and A. voros considering…

We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…

The influence of continuous measurements of energy with a finite accuracy is studied in various quantum systems through a restriction of the Feynman path-integrals around the measurement result. The method, which is equivalent to consider…

The authors theoretically investigate quantum confinement and transition energies in quantum wells (QWs) asymmetrically positioned in wrinkled nanomembranes. Calculations reveal that the wrinkle profile induces both blue- and redshifts…

We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…

A systematic study of the energetics of electrons in an interface in a magnetic field is reported with exact analytical calculations based on a Landau Level (LL) picture, by serious consideration of the finite thickness of the Quantum Well…