Related papers: Developing the MTO Formalism
We demonstrate cryogenic buffer-gas cooling of gas-phase methyltrioxorhenium (MTO). This molecule is closely related to chiral organometallic molecules where the parity-violating energy differences between enantiomers may be measurable. The…
The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the…
Nonnegative matrix factorization (NMF) is a popular method for audio spectral unmixing. While NMF is traditionally applied to off-the-shelf time-frequency representations based on the short-time Fourier or Cosine transforms, the ability to…
Reliability-based topology optimization (RBTO) requires repeated estimation of small failure probabilities and their gradients, making conventional nested Monte Carlo approaches computationally prohibitive for large scale structural…
We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the…
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…
This paper is concerned with a numerical solution to the scattering of a time-harmonic electromagnetic wave by a bounded and impenetrable obstacle in three dimensions. The electromagnetic wave propagation is modeled by a boundary value…
Low-complexity carrier frequency offset (CFO) estimation and compensation in multi-user massive multiple-input multiple-output (MIMO) systems is a challenging problem. The existing CFO estimation algorithms incur tremendous increase in…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…
Multiscale Proper Orthogonal Decomposition (mPOD) decomposes fluid flows into energy-optimal modes within prescribed frequency bands by combining Proper Orthogonal Decomposition with a multiresolution analysis (MRA). In its classical…
Series expansions have been a cornerstone of applied mathematics and engineering for centuries. In this paper, we revisit the Taylor series expansion from a modern Machine Learning perspective. Specifically, we introduce the Fast Continuous…
We provide a non-deterministic quantum protocol that approximates the single qubit rotations R_x(2a^2 b^2)$ using R_x(2a) and R_x(2b) and a constant number of Clifford and T operations. We then use this method to construct a "floating…
This PhD thesis conducts a focused study of strongly correlated materials with localized electron orbitals. We have studied two real materials (LuNiO$_3$ and VO$_2$) and one model system, i.e., the Anderson impurity model. The thesis is…
Scanning probe microscopy and spectroscopy, and more recently in combination with electron spin resonance, have allowed the direct observation of electron dynamics on the single-atom limit. The interpretation of data is strongly depending…
The nuclear many-body problem for medium-mass systems is commonly addressed using wave-function expansion methods that build upon a second-quantized representation of many-body operators with respect to a chosen computational basis. While…
We develop a quasi-normal mode theory (QNMT) to calculate a system's scattering $S$ matrix, simultaneously satisfying both energy conservation and reciprocity even for a small truncated set of resonances. It is a practical reduced-order…
This paper studies a robust design problem for far-field line-of-sight (LOS) channels where phase errors are present. Compared with the commonly used additive error model, the phase error model is more suitable for capturing the uncertainty…
We present a systematic downfolding many-body approach for extended systems. Many-body calculations operate on a simpler Hamiltonian which retains material-specific properties. The Hamiltonian is systematically improvable and allows one to…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
We have developed a multi-objective optimization (MOO) procedure to construct modified-embedded-atom-method (MEAM) potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for…