Related papers: Can G4-like Composite Ab Initio Methods Accurately…
Although mean field theories have been very successful to predict a wide range of properties for solids, the discovery of high temperature superconductivity in cuprates supported the idea that strongly correlated materials cannot be…
This paper presents an efficient numerical sensitivity-estimation method and implementation for continuous-gravitational-wave searches, extending and generalizing an earlier analytic approach by Wette [1]. This estimation framework applies…
High-throughput (HTP) $ab$ $initio$ calculations are performed on 27,865 Heusler compositions, covering a broad range of regular, inverse, and half-Heusler compounds in both cubic and tetragonal phases. In addition to conventional stability…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
We describe the extension to multiple datasets of a coherent method for the search of continuous gravitational wave signals, based on the computation of 5-vectors. In particular, we show how to coherently combine different datasets…
Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo, calls for systematic examination of possible sources of…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…
We apply two ab initio many-body methods based on Gutzwiller wave functions, i.e., correlation matrix renormalization theory (CMRT) and Gutzwiller conjugate gradient minimization (GCGM), to the study of crystalline phases of atomic…
We studied acetylhistidine (AcH), bare or microsolvated with a zinc cation by simulations in isolation. First, a global search for minima of the potential energy surface combining both, empirical and first-principles methods, is performed…
We provide an integration of the universal, perturbative explicitly correlated [2]$_\text{R12}$-correction in the context of the Variational Quantum Eigensolver (VQE). This approach is able to increase the accuracy of the underlying…
In this paper, we scrutinize the ability of seniority-zero wavefunction-based methods to model different types of non-covalent interactions, such as hydrogen bonds, dispersion, and mixed non-covalent interactions as well as prototypical…
The accurate determination of the preferred ${\rm Si}_{12}{\rm C}_{12}$ isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly…
We study the vibrational spectrum of the protonated water dimer, by means of a divide-and-conquer semiclassical initial value representation of the quantum propagator, as a first step in the study of larger protonated water clusters. We use…
The preparation of composite materials is promising for concurrent optimization of electrical and thermal transport properties to realize an improved thermoelectric (TE) performance. We report the effect of work function and acoustic…
In this work, we have calculated the vibrational modes and frequencies of the crystalline PPP (in both the Pbam and Pnnm symmetries) and PPV (in the P21/c symmetry). Our results are in good agreement with the available experimental data.…
The large beamforming gain used to operate at millimeter wave (mmWave) frequencies requires obtaining channel information to configure hybrid antenna arrays. Previously proposed wideband channel estimation strategies, however, assume…
Evaluation of symmetry-forbidden or weakly-allowed vibronic spectra requires treating the transition dipole moment beyond the Condon approximation. To include vibronic spectral features not captured in the global harmonic models, we have…
Unlike ground-based gravitational wave detectors, space-based gravitational wave detectors can detect the ringdown signals from massive black hole mergers with large signal-to-noise ratios, help to localize sources and extract their…
We compare two multi-detector detection strategies, namely, the coincidence and the coherent, for the detection of spinless inspiraling compact binary gravitational wave signals. The coincident strategy treats the detectors as if they are…
We present a novel scheme to accurately predict atomic forces as vector quantities, rather than sets of scalar components, by Gaussian Process (GP) Regression. This is based on matrix-valued kernel functions, on which we impose the…