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A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
Outer sphere electron transfer rates can be calculated from simulation data by sampling the equilibrium statistics of the canonical reaction coordinate -- the vertical energy gap. For these calculations, electron transfer is typically…
Traveling-wave modulation is a form of space-time modulation which has been shown to enable unique electromagnetic phenomena such as non-reciprocity, beam-steering, frequency conversion, and amplification. In practice, traveling-wave…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
We design an additive approximation scheme for estimating the cost of the min-weight bipartite matching problem: given a bipartite graph with non-negative edge costs and $\varepsilon > 0$, our algorithm estimates the cost of matching all…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
We present an in-depth study of the universal correlations of scattering-matrix entries required in the framework of non-stationary many-body scattering where the incoming states are localized wavepackets. Contrary to the stationary case…
We show that customized optical patterns can be generated by employing feedback-based wavefront shaping without prior knowledge of the transmission matrix of optical systems. To control the spatial distribution of intensity within the…
Many coupled problems in engineering and science can be described by elliptic partial differential equations on adjacent domains, where the coupling can be considered either as a thin equidimensional overlap between the model domains, or as…
The choice of making an intervention depends on its potential benefit or harm in comparison to alternatives. Estimating the likely outcome of alternatives from observational data is a challenging problem as all outcomes are never observed,…
The paper investigates the problem of fitting protein complexes into electron density maps. They are represented by high-resolution cryoEM density maps converted into overlapping matrices and partly show a structure of a complex. The…
The reconfigurability of radio environments with programmable metasurfaces is considered a key feature of next-generation wireless networks. Identifying suitable metasurface configurations for desired wireless functionalities requires a…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…
In this work we introduce the Dual Boson Diagrammatic Monte Carlo technique for strongly interacting electronic systems. This method combines the strength of dynamical mean-filed theory for non-perturbative description of local correlations…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
The Born-Infeld equation in the plane is usefully captured in complex language. The general exact solution can be written as a combination of holomorphic and anti-holomorphic functions. However, this solution only expresses the potential in…
The adiabatic approximation has formed the basis for much of our understandings of the interaction of light and electrons. The classical non-recoil approximation or quantum mechanical Wolkow states of free electron waves have been routinely…
An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
Radon transform is a type of transform which is used in image processing to transfer the image into intercept-slope coordinate. Its diagonal properties made it appropriate for some applications which need processes in different degrees.…