Related papers: Improved sensitivity and quantification for ${}^{2…
The remarkable capability of quantum Fourier transformation (QFT) to extract the periodicity of a given periodic function has been exhibited by using nuclear magnetic resonance (NMR) techniques. Two separate sets of experiments were…
We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…
We present experimental measurements on a model quantum system that demonstrate our ability to dramatically suppress qubit error rates by the application of optimized dynamical decoupling pulse sequences in a variety of experimentally…
Laser induced ultrafast demagnetization is the process whereby the magnetic moment of a ferromagnetic material is seen to drop significantly on a timescale of $10-100$s of femtoseconds due to the application of a strong laser pulse. If this…
In many mechanical, electrical, and general physical systems evolving over time or space, spectral analysis methods as Fast Fourier Transform (FFT), Short Term Fourier Transform (STFT), Power Spectrum Density (PSD) plays a very important…
Semi-local DFT methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large self-interaction error in materials with strongly localized…
We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…
We study the ability to implement unitary maps on states of the $I=9/2$ nuclear spin in \textsuperscript{87}Sr, a $d=10$ dimensional (qudecimal) Hilbert space, using quantum optimal control. Through a combination of nuclear spin-resonance…
In order to realize more sensitive eEDM measurement, it would be worthwhile to find some new laser-cooled molecules with larger internal effective electric field (E$_{eff}$), higher electric polarizability and longer lifetime of the eEDM…
An accurate treatment of electronic spectra in large systems with a technique such as time dependent density functional theory (TDDFT) is computationally challenging. Due to the Nyquist sampling theorem, direct real time simulations must be…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
This article reviews unitarization methods essential for extending Effective Field Theories (EFTs) beyond their perturbative limits, particularly in hadronic and electroweak (EW) sectors. Perturbative EFTs, like Chiral Perturbation Theory…
The thesis is centred on the theory of experimental methods in solid-state Nuclear Magnetic Resonance (ssNMR) spectroscopy, which deals with the interaction of electromagnetic radiation with nuclei in a magnetic field and possessing a…
The standard particle-in-cell algorithm suffers from grid heating. There exists a gridless alternative which bypasses the deposition step and calculates each Fourier mode of the charge density directly from the particle positions. We show…
Effective Field Theories (EFTs) constructed as derivative expansions in powers of momentum, in the spirit of Chiral Perturbation Theory (ChPT), are a controllable approximation to strong dynamics as long as the energy of the interacting…
Using a set of oscillator strengths and excited-state dipole moments of near full configuration interaction (FCI) quality determined for small compounds, we benchmark the performances of several single-reference wave function methods (CC2,…
We have integrated density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT. This synergy resides entirely in the electron density…
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…
We present an implementation of the rotationally invariant slave boson technique as an impurity solver for density functional theory plus dynamical mean field theory (DFT+DMFT). Our approach provides explicit relations between quantities in…
We demonstrate coherent control of two logical qubits encoded in a decoherence free subspace (DFS) of four dipolar-coupled protons in an NMR quantum information processor. A pseudo-pure fiducial state is created in the DFS, and a unitary…