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Lie-Trotter-Suzuki decompositions are an efficient way to approximate operator exponentials $\exp(t H)$ when $H$ is a sum of $n$ (non-commuting) terms which, individually, can be exponentiated easily. They are employed in time-evolution…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
In this paper, we consider exponential integrators for semilinear Poisson systems. Two types of exponential integrators are constructed, one preserves the Poisson structure, and the other preserves energy. Numerical experiments for…
Let ${\goth g}$ be a semi-simple complex Lie algebra, ${\goth g}={\goth n^-}\oplus{\goth h}\oplus{\goth n}$ its triangular decomposition. Let $U({\goth g})$, resp. $U_q({\goth g})$, be its enveloping algebra, resp. its quantized enveloping…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
Exponentiation of Hamiltonians refers to a mathematical operation to a Hamiltonian operator, typically in the form e^(-i.t.H), where H is the Hamiltonian and t is a time parameter. This operation is fundamental in quantum mechanics,…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
In J. Chem. Phys. 152, 144105 (2020) Lehtola et al introduced the efficient Gaussian-basis representation of Superposition of Atomic Potentials (SAP) which "can be easily implemented in any Gaussian-basis quantum chemistry code in terms of…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
We review different (reduced) models for thin structures using bending as principal mechanism to undergo large deformations. Each model consists in the minimization of a fourth order energy, potentially subject to a nonconvex constraint.…
One of the few methods for generating efficient function spaces for multi-D Schrodinger eigenproblems is given by Garashchuk and Light in J.Chem.Phys. 114 (2001) 3929. Their Gaussian basis functions are wider and sparser in high potential…
In this work, we present a parallel, fully-distributed finite element numerical framework to simulate the low-frequency electromagnetic response of superconducting devices, which allows to efficiently exploit HPC platforms. We select the…
The most favorable structure of the synthesized TiCoSb half-Heusler alloy is explored theoretically and experimentally, and the best structure for thermoelectric conversion is reported. Rietveld refinement of the X-ray diffraction data…
The Gaussian Effective Potential (GEP) is shown to be a useful variational tool for the study of the magnetic properties of strongly correlated electronic systems. The GEP is derived for a single band Hubbard model on a two-dimensional…
We present novel non-parametric representation math for local pseudopotentials (PP) based on Gaussian Process Regression (GPR). Local pseudopotentials are needed for materials simulations using Orbital-Free Density Functional Theory…
A basis set of generalized nonspherical Gaussian functions (GGTOs) is presented and discussed. As a first example we report on Born-Oppenheimer energies of the hydrogen molecule. Although accurate results have been obtained, we conclude…
We study energy minimization for pair potentials among periodic sets in Euclidean spaces. We derive some sufficient conditions under which a point lattice locally minimizes the energy associated to a large class of potential functions. This…
Half-Heuslers are a promising family for thermoelectric (TE) applications, yet only a small fraction of their potential chemistries has been experimentally explored. In this work, we introduce a distinct computational high-throughput…
In this paper, we develop a framework to construct energy-preserving methods for multi-components Hamiltonian systems, combining the exponential integrator and the partitioned averaged vector field method. This leads to numerical schemes…
In this paper, we consider the Dirac-Hartree-Fock equations for system has many-particles. The difficulties associated with Gaussians model are likely to be more complex in relativistic Dirac-Hartree-Fock calculations. To processing these…