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We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
The large scale reflector array of programmable metasurfaces is capable of increasing the power efficiency of backscatter communications via passive beamforming and thus has the potential to revolutionize the low-data-rate nature of…
The rapid development of computational materials science powered by machine learning (ML) is gradually leading to solutions to several previously intractable scientific problems. One of the most prominent is machine learning interatomic…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
A faithful description of chemical processes requires exploring extended regions of the molecular potential energy surface (PES), which remains challenging for strongly correlated systems. Transferable deep-learning variational Monte Carlo…
We develop a variational Monte Carlo (VMC) method for electron-phonon coupled systems. The VMC method has been extensively used for investigating strongly correlated electrons over the last decades. However, its applications to…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
We report the implementation of 4-component spinor relativistic equation-of-motion coupledcluster method within the single- and double- excitation approximation to calculate ionization potential (EOM-CCSD) of molecules. We have applied this…
Scanning Transmission Electron Microscopy (STEM) has become the main stay for materials characterization on atomic level, with applications ranging from visualization of localized and extended defects to mapping order parameter fields. In…
The investigation of the spectral kinetic model of the Multipole Resonance Probe (MRP) is presented and discussed in this paper. The MRP is a radio-frequency driven probe of the particular spherical design, which is suitable for the…
The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread…
Quantum computers have emerged as a promising platform to simulate the strong electron correlation that is crucial to catalysis and photochemistry. However, owing to the choice of a trial wave function employed in the popular hybrid…
This paper focuses on the numerical scheme of highly nonlinear neutral multiple-delay stohchastic McKean-Vlasov equation (NMSMVE) by virtue of the stochastic particle method. First, under general assumptions, the results about propagation…
Faithfully representing chemical environments is essential for describing materials and molecules with machine learning approaches. Here, we present a systematic classification of these representations and then investigate: (i) the…
Electron tomography offers important three-dimensional (3D) structural information which cannot be observed by two-dimensional imaging. By combining annular dark field scanning transmission electron microscopy (ADF-STEM) with aberration…
Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO).…
A numerically exact path integral treatment of the absorption and emission spectra of open quantum systems is presented that requires only the straightforward solution of a stochastic differential equation. The approach converges rapidly…
We investigate the electronic stress tensor of the hydrogen molecular ion for the ground state using the exact wave function and wave functions approximated by gaussian function basis set expansion. The spatial distribution of the largest…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
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…