Zobrazeno 1 - 10
of 248
pro vyhledávání: '"Frediani, Luca"'
We introduce a method for computing quantum mechanical forces through surface integrals over the stress tensor within the framework of density functional theory. This approach avoids the inaccuracies of traditional force calculations using the Hellma
Externí odkaz:
http://arxiv.org/abs/2410.02299
Novel methods to integrate the time-dependent Schr\"odinger equation within the framework of multiscale approximation is presented. The methods are based on symplectic splitting algorithms to separate the kinetic and potential parts of the correspond
Externí odkaz:
http://arxiv.org/abs/2405.08115
Autor:
Bjørgve, Magnar, Tantardini, Christian, Jensen, Stig Rune, S., Gabriel A. Gerez, Wind, Peter, Eikås, Roberto Di Remigio, Dinvay, Evgueni, Frediani, Luca
Publikováno v:
J. Chem. Phys. 160, 162502 (2024)
Wavelets and Multiwavelets have lately been adopted in Quantum Chemistry to overcome challenges presented by the two main families of basis sets: Gaussian atomic orbitals and plane waves. In addition to their numerical advantages (high precision, loc
Externí odkaz:
http://arxiv.org/abs/2402.08377
The many-body wave function of an $N$-electron system within a relativistic framework can be described by the Dirac equation. Unfortunately, the Dirac operator $\hat{\mathfrak{D}}$ is unbounded and in case we would describe anions we will observe the
Externí odkaz:
http://arxiv.org/abs/2311.03290
Autor:
Brakestad, Anders, Jensen, Stig Rune, Tantardini, Christian, Pitteloud, Quentin, Wind, Peter, Uzulis, Janis, Gulans, Andris, Hopmann, Kathrin Helen, Frediani, Luca
Publikováno v:
J. Chem. Theory Comput. 20, 2, 728 (2024)
The importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic effect are strongest in the nuclear region, where the description of ele
Externí odkaz:
http://arxiv.org/abs/2310.02149
Autor:
Tantardini, Christian, Eikås, Roberto Di Remigio, Bjørgve, Magnar, Jensen, Stig Rune, Frediani, Luca
Publikováno v:
J. Chem. Theory Comput. 20, 2, 882 (2024)
New techniques in core-electron spectroscopy are necessary to resolve the structures of oxides of $f$-elements and other strongly correlated materials that are present only as powders and not as single crystals. Thus, accurate quantum chemical method
Externí odkaz:
http://arxiv.org/abs/2309.16183
Autor:
S., Gabriel A. Gerez, Eikås, Roberto Di Remigio, Jensen, Stig Rune, Bjørgve, Magnar, Frediani, Luca
We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute-solvent boundary and a position-dependent permittivity, lifting the sharp-boundary assumption underlying many e
Externí odkaz:
http://arxiv.org/abs/2211.02461
Autor:
Wind, Peter, Bjørgve, Magnar, Brakestad, Anders, S., Gabriel A. Gerez, Jensen, Stig Rune, Eikås, Roberto Di Remigio, Frediani, Luca
MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more than a thousa
Externí odkaz:
http://arxiv.org/abs/2210.01011
Autor:
Di Remigio, Roberto, Giovannini, Tommaso, Ambrosetti, Matteo, Cappelli, Chiara, Frediani, Luca
Publikováno v:
J. Chem. Theory Comput. 2019, 15, 7, 4056-4068
We present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the computational modeling of two-photon absorption cross-sections. By virtu
Externí odkaz:
http://arxiv.org/abs/1903.11408
Autor:
Di Remigio, Roberto, Steindal, Arnfinn Hykkerud, Mozgawa, Krzysztof, Weijo, Ville, Cao, Hui, Frediani, Luca
PCMSolver is an open-source library for continuum electrostatic solvation. It can be combined with any quantum chemistry code and requires a minimal interface with the host program, greatly reducing programming effort. As input, PCMSolver needs only
Externí odkaz:
http://arxiv.org/abs/1804.05895