Related papers: Noncovalent interactions from models for the M{\o}…
Boulat, Saleur and Schmitteckert (BSS) reported results on the full $I-V$ characteristics of the interacting resonant level model (IRLM) exhibiting region with unexpected negative differential conductance (NDC). Using time-dependent density…
Simulations of single- and multi-species compressible flows with shock waves and discontinuities are conducted using a weighted compact nonlinear scheme (WCNS) with a newly developed sixth order localized dissipative interpolation. In…
Pairwise models like the Ising model or the generalized Potts model have found many successful applications in fields like physics, biology, and economics. Closely connected is the problem of inverse statistical mechanics, where the goal is…
Even though model predictive control (MPC) is currently the main algorithm for insulin control in the artificial pancreas (AP), it usually requires complex online optimizations, which are infeasible for resource-constrained medical devices.…
The original formulation (Phys. Rev. Lett. 119, 063002, 2017) of the natural orbital functional - second-order M{\o}ller-Plesset (NOF-MP2) method is based on the MP2 that uses the canonical Hartree-Fock molecular orbitals. The current work…
Second order Moeller-Plesset perturbation theory (MP2) at the complete basis set (CBS) limit and diffusion quantum Monte Carlo (DMC) are used to examine several low energy isomers of the water hexamer. Both approaches predict the so-called…
The probability of non-radiative transitions in photochemical dynamics is determined by the derivative couplings, the couplings between different electronic states through the nuclear degrees of freedom. Efficient and accurate evaluation of…
Microgels made of poly(N-isopropylacrylamide) are the prototype of soft, thermoresponsive particles widely used to study fundamental problems in condensed matter physics. However, their internal structure is far from homogeneous, and…
We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state…
A new, sensitive method allows one to search for the enhancement of events with nearly equal-sized fragments as predicted by theoretical calculations based on volume or surface instabilities. Simulations have been performed to investigate…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
Approximating model predictive control (MPC) using imitation learning (IL) allows for fast control without solving expensive optimization problems online. However, methods that use neural networks in a simple L2-regression setup fail to…
We theoretically examine three-well interferometry in Bose-Einstein condensates using adiabatic passage. Specifically, we demonstrate that a fractional coherent transport adiabatic passage protocol enables stable spatial splitting in the…
Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit.…
Addressing both dynamic and static correlation accurately is a primary goal in electronic structure theory. Non-orthogonal configuration interaction (NOCI) is a versatile tool for treating static correlation, offering chemical insights by…
Cavity quantum electrodynamics (CQED) and its extensions are widely used for the description of exciton-polariton systems. However, the exciton-polariton models based on CQED vary greatly within different contexts. One of the most…
We consider the procedure for calculating the pair correlation function in the context of the Cluster Variation Methods. As specific cases, we study the pair correlation function in the paramagnetic phase of the Ising model with nearest…
Accurately describing properties of challenging problems in physical sciences often requires complex mathematical models that are unmanageable to tackle head-on. Therefore, developing reduced dimensionality representations that encapsulate…
We use a nonlinear response formalism to describe the event plane correlations measured by the ATLAS collaboration. With one exception ($\left\langle \cos(2\Psi_2 - 6\Psi_3 + 4 \Psi_4) \right\rangle$), the event plane correlations are…
We formulate a rigorous method for calculating a nonadiabatic (frequency-dependent) exchange-correlation (XC) kernel required for correct description of both equilibrium and nonequilibrium properties of strongly correlated systems within…