相关论文: A new framework for frequency-dependent polarizabl…

We present Q-AMOEBA (CF), an enhanced version of the Q-AMOEBA polarizable model that integrates a geometry-dependent charge flux (CF) term while designed for an explicit treatment of nuclear quantum effects (NQE). The inclusion of CF…

Because of their small decay rates, nanomechanical modes enable studying strongly nonlinear phenomena for a moderately strong resonant driving. Here we study the response of a driven resonator to an additional probe field. We experimentally…

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

We formulate the basic theoretical methods for Bose-Einstein Condensation of atoms close to a Feshbach resonance, in which the tunable scattering length of the atoms is described using a system of coupled atom and molecule fields. These…

We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…

A dynamic linear thermo-poroelasticity model, containing inertial and relaxation terms with second-order time derivatives, is investigated in this paper. The mathematical and numerical analysis of this model is performed in the frequency…

The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequency-dependent kernel of linear-response time-dependent density functional theory. The exact form of the kernel is given, and the limitations of the…

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…

We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calculations on molecules within complex environments, such as…

In this paper, correlated studies on a test set of 36 small molecules are carried out with both wavefunction (HF, MP2, CCSD) and density functional (LDA, KT3, cTPSS, cM06-L) methods. The effect of correlation on exotic response properties…

Adiabatic time-dependent density functional theory fails for excitations of a heteroatomic molecule composed of two open-shell fragments at large separation. Strong frequency-dependence of the exchange-correlation kernel is necessary for…

We have investigated the conditions necessary to achieve stronger Cherenkov-like instability of plasma waves leading to emission in the terahertz (THz) regime for semiconductor quantum wells (QWs). The surface response function is…

We explore the collective electronic excitations of bilayer molybdenum disulfide (MoS$_2$) using the density functional theory together with the random phase approximation. The many-body dielectric function and electron energy-loss spectra…

The present contribution proposes a thermodynamically consistent model for the simulation of the ductile damage. The model couples the phase field method of fracture to the Armstrong-Frederick plasticity model with kinematic hardening. The…

We propose a procedure for tomographic characterization of continuous variable quantum operations which employs homodyne detection and single-mode squeezed probe states with a fixed degree of squeezing and anti-squeezing and a variable…

The second-order extended stability Factorized Runge-Kutta-Chebyshev (FRKC2) class of explicit schemes for the integration of large systems of PDEs with diffusive terms is presented. FRKC2 schemes are straightforward to implement through…

Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…

In the previous paper of this series [JCTC 2020, 16, 3757], we presented a theoretical and algorithmic framework based on a localized representation of the occupied space that exploits the inherent sparsity in the real-space evaluation of…

Ultracold gases provide micrometer size atomic samples whose sensitivity to external fields may be exploited in sensor applications. Bose-Einstein condensates of atomic gases have been demonstrated to perform excellently as magnetic field…