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We develop a unified approach for establishing rates of decay for the Fourier transform of a wide class of dynamically defined measures. Among the key features of the method is the systematic use of the $L^2$-flattening theorem obtained in…
This note is intended for expanding the details on the derivation and properties of density functional theory, in hope to make them more systematic, better motivated, and step-by-step for readers new to the domain. The note starts with…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
Increased power density in modern microelectronics has led to thermal management challenges which can cause degradation in performance and reliability. In many high-power electronic devices, the power consumption and heat removal are…
We report a three-dimensional numerical implementation of multiconfiguration time-dependent Hartree-Fock (MCTDHF) based on a multi-resolution Cartesian grid, with no need to assume any symmetry of molecular structure. We successfully…
A method of calculating giant resonance strength functions using Time-Dependent Hartree-Fock techniques is described. An application to isoscalar giant monopole resonances in spherical nuclei is made, thus allowing a comparison between…
We derive a formalism, the separation method, for the efficient and accurate calculation of two-body matrix elements for a Gaussian potential in the cylindrical harmonic-oscillator basis. This formalism is of critical importance for…
We develop a computational workflow for high-throughput Wannierization of density functional theory (DFT) based electronic band structure calculations. We apply this workflow to 1771 materials, and we create a database with the resulting…
We derive a factorization theorem for the Higgs boson transverse momentum (p_T) and rapidity (Y) distributions at hadron colliders, using the Soft Collinear Effective Theory (SCET), for m_h>> p_T>> \Lambda_{QCD} where m_h denotes the Higgs…
Many calculations require a simple classical model for the interactions between sp^2-bonded carbon atoms, as in graphene or carbon nanotubes. Here we present a new valence force model to describe these interactions. The calculated phonon…
Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under…
The thermodynamic approach to density functional theory (DFT) is used to derive a versatile theoretical framework for the treatment of finite-temperature (and in the limit, zero temperature) Bose-Einstein condensates (BECs). The simplest…
We present a spectrally accurate, efficient FFT-based method for the three-dimensional free-space Poisson equation with smooth, compactly supported sources. The method adopts a super-potential formulation: we first compute the convolution…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
In this work, we implement a relatively new analytical technique, the Improved Amplitude-Frequency Formulation (IAFF) method, approach for solving accurate approximate analytical solutions for strong nonlinear oscillators, which may contain…
Comparative molecular dynamics simulations of a hexamer cluster of the protic ionic liquid ethylammonium nitrate are performed using density functional theory (DFT) and density functional-based tight binding (DFTB) methods. The focus is on…
A new alternate method for evaluating linear response theory is formally developed, and results are presented. This method involves the time-evolution of the system using TDHF and is constructed directly on top of a static Hartree-Fock…
We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…
Background: The Density-constraint Time-dependent Hartree-Fock method is currently the tool of choice to predict fusion cross-sections. However, it does not include pairing correlations, which have been found recently to play an important…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…