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339 results on '"Wesołowski, Tomasz"'

1. Nuclear cusps and singularities in the non-additive kinetic potential bi-functional from analytical inversion

Author

Banafsheh, Mojdeh, Wesolowski, Tomasz A., Gould, Tim, Kronik, Leeor, and Strubbe, David A.

Subjects
Physics - Chemical Physics
Abstract

The non-additive kinetic potential $v^{\text{NAD}}$ is a key quantity in density-functional theory (DFT) embedding methods, such as frozen density embedding theory and partition DFT. $v^{\text{NAD}}$ is a bi-functional of electron densities $\rho_{\rm B}$ and $\rho_{\rm tot} = \rho_{\rm A} + \rho_{\rm B}$. It can be evaluated using approximate kinetic-energy functionals, but accurate approximations are challenging. The behavior of $v^{\text{NAD}}$ in the vicinity of the nuclei has long been questioned, and singularities were seen in some approximate calculations. In this article, the existence of singularities in $v^{\text{NAD}}$ is analyzed analytically for various choices of $\rho_{\rm B}$ and $\rho_{\rm tot}$, using the nuclear cusp conditions for the density and Kohn-Sham potential. It is shown that no singularities arise from smoothly partitioned ground-state Kohn-Sham densities. We confirm this result by numerical calculations on diatomic test systems HeHe, HeLi$^+$, and H$_2$, using analytical inversion to obtain a numerically exact $v^{\rm NAD}$ for the local density approximation. We examine features of $v^{\rm NAD}$ which can be used for development and testing of approximations to $v^{\rm NAD}[\rho_{\rm B},\rho_{\rm tot}]$ and kinetic-energy functionals., Comment: 14 pages, 8 figures

Published
2022
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3. Frozen-Density Embedding Theory based simulations with experimental electron densities

Author

Ricardi, Niccolò, Ernst, Michelle, Macchi, Piero, and Wesolowski, Tomasz A.

Subjects
Physics - Chemical Physics
Abstract

The basic idea of Frozen-Density Embedding Theory (FDET) is the constrained minimisation of the Hohenberg-Kohn density functional $E^{HK}[\rho]$ performed using the auxiliary functional $E_{v_{AB}}^{FDET}[\Psi_A,\rho_B]$, where $\Psi_A$ is the embedded $N_A$-electron wave-function and $\rho_B(\vec{\mathrm{r}})$ a non-negative function in real space integrating to a given number of electrons $N_B$. This choice of independent variables in the total energy functional $E_{v_{AB}}^{FDET}[\Psi_A,\rho_B]$ makes it possible to treat the corresponding two components of the total density using different methods in multi-level simulations. We demonstrate, for the first time, the applications of FDET using $\rho_B(\vec{\mathrm{r}})$ reconstructed from X-ray diffraction data on a molecular crystal. For eight hydrogen-bonded clusters involving a chromophore (represented with $\Psi_A$) and the glycylglycine molecule (represented as $\rho_B(\vec{\mathrm{r}})$), FDET is used to derive excitation energies. It is shown that experimental densities are suitable to be used as $\rho_B(\vec{\mathrm{r}})$ in FDET based simulations., Comment: 18 pages, 5 figures

Published
2020

8. Orbital-free effective embedding potential at nuclear cusp

Author

Lastra, Juan Maria Garcia, Kaminski, Jakub W., and Wesolowski, Tomasz A.

Subjects
Physics - Chemical Physics
Abstract

A new approach to approximate the kinetic-energy-functional dependent component ($v_t[\rho_A,\rho_B](\vec{r})$) of the effective potential in one-electron equations for orbitals embedded in a frozen density environment (Eqs. 20-21 in [Wesolowski and Warshel, {\it J. Phys. Chem.} {\bf 97}, (1993) 8050]) is proposed. The exact limit for $v_t$ at $\rho_A\longrightarrow 0$ and $\int \rho_B d\vec{r}=2$ is enforced. The significance of this limit is analysed formally and numerically for model systems including a numerically solvable model and real cases where $\int \rho_B d\vec{r}=2$. A simple approximation to $v_t[\rho_A,\rho_B](\vec{r})$ is constructed which enforces the considered limit near nuclei in the environment. Numerical examples are provided to illustrate the numerical significance of the considered limit for real systems - intermolecular complexes comprising, non-polar, polar, charged constituents. Imposing the limit improves significantly the quality of the approximation to $v_t[\rho_A,\rho_B](\vec{r})$ for systems comprising charged components. For complexes comprising neutral molecules or atoms the improvement occurs as well but it is numerically insignificant.

Published
2008

10. BioTIME: A database of biodiversity time series for the Anthropocene

Author

Dornelas, Maria, Antão, Laura H., Moyes, Faye, Bates, Amanda E., Magurran, Anne E., Adam, Dušan, Akhmetzhanova, Asem A., Appeltans, Ward, Arcos, José Manuel, Arnold, Haley, Ayyappan, Narayanan, Badihi, Gal, Baird, Andrew H., Barbosa, Miguel, Barreto, Tiago Egydio, Bässler, Claus, Bellgrove, Alecia, Belmaker, Jonathan, Benedetti-Cecchi, Lisandro, Bett, Brian J., Bjorkman, Anne D., Błazewicz, Magdalena, Blowes, Shane A., Bloch, Christopher P., Bonebrake, Timothy C., Boyd, Susan, Bradford, Matt, Brooks, Andrew J., Brown, James H., Bruelheide, Helge, Budy, Phaedra, Carvalho, Fernando, Castañeda-Moya, Edward, Chen, Chaolun Allen, Chamblee, John F., Chase, Tory J., Collier, Laura Siegwart, Collinge, Sharon K., Condit, Richard, Cooper, Elisabeth J., Cornelissen, J. Hans C., Cotano, Unai, Crow, Shannan Kyle, Damasceno, Gabriella, Davies, Claire H., Davis, Robert A., Day, Frank P., Degraer, Steven, Doherty, Tim S., Dunn, Timothy E., Durigan, Giselda, Duffy, J. Emmett, Edelist, Dor, Edgar, Graham J., Elahi, Robin, Elmendorf, Sarah C., Enemar, Anders, Ernest, S. K. Morgan, Escribano, Rubén, Estiarte, Marc, Evans, Brian S., Fan, Tung-Yung, Farah, Fabiano Turini, Fernandes, Luiz Loureiro, Farneda, Fábio Z., Fidelis, Alessandra, Fitt, Robert, Fosaa, Anna Maria, Franco, Geraldo Antonio Daher Correa, Frank, Grace E., Fraser, William R., García, Hernando, Gatti, Roberto Cazzolla, Givan, Or, Gorgone-Barbosa, Elizabeth, Gould, William A., Gries, Corinna, Grossman, Gary D., Gutierréz, Julio R., Hale, Stephen, Harmon, Mark E., Harte, John, Haskins, Gary, Henshaw, Donald L., Hermanutz, Luise, Hidalgo, Pamela, Higuchi, Pedro, Hoey, Andrew, Van Hoey, Gert, Hofgaard, Annika, Holeck, Kristen, Hollister, Robert D., Holmes, Richard, Hoogenboom, Mia, Hsieh, Chih-hao, Hubbell, Stephen P., Huettmann, Falk, Huffard, Christine L., Hurlbert, Allen H., Ivanauskas, Natália Macedo, Janík, David, Jandt, Ute, Jazdzewska, Anna, Johannessen, Tore, Johnstone, Jill, Jones, Julia, Jones, Faith A. M., Kang, Jungwon, Kartawijaya, Tasrif, Keeley, Erin C., Kelt, Douglas A., Kinnear, Rebecca, Klanderud, Kari, Knutsen, Halvor, Koenig, Christopher C., Kortz, Alessandra R., Král, Kamil, Kuhnz, Linda A., Kuo, Chao-Yang, Kushner, David J., Laguionie-Marchais, Claire, Lancaster, Lesley T., Lee, Cheol Min, Lefcheck, Jonathan S., Lévesque, Esther, Lightfoot, David, Lloret, Francisco, Lloyd, John D., López-Baucells, Adrià, Louzao, Maite, Madin, Joshua S., Magnússon, Borgþór, Malamud, Shahar, Matthews, Iain, McFarland, Kent P., McGill, Brian, McKnight, Diane, McLarney, William O., Meador, Jason, Meserve, Peter L., Metcalfe, Daniel J., Meyer, Christoph F. J., Michelsen, Anders, Milchakova, Nataliya, Moens, Tom, Moland, Even, Moore, Jon, Moreira, Carolina Mathias, Müller, Jörg, Murphy, Grace, Myers-Smith, Isla H., Myster, Randall W., Naumov, Andrew, Neat, Francis, Nelson, James A., Nelson, Michael Paul, Newton, Stephen F., Norden, Natalia, Oliver, Jeffrey C., Olsen, Esben M., Onipchenko, Vladimir G., Pabis, Krzysztof, Pabst, Robert J., Paquette, Alain, Pardede, Sinta, Paterson, David M., Pélissier, Raphaël, Peñuelas, Josep, Pérez-Matus, Alejandro, Pizarro, Oscar, Pomati, Francesco, Post, Eric, Prins, Herbert H. T., Priscu, John C., Provoost, Pieter, Prudic, Kathleen L., Pulliainen, Erkki, Ramesh, B. R., Ramos, Olivia Mendivil, Rassweiler, Andrew, Remillard, Suzanne M., Richardson, Anthony J., Richardson, J. Paul, van Rijn, Itai, Rocha, Ricardo, Rivera-Monroy, Victor H., Rixen, Christian, Robinson, Kevin P., Rodrigues, Ricardo Ribeiro, de Cerqueira Rossa-Feres, Denise, Rudstam, Lars, Ruhl, Henry, Ruz, Catalina S., Sampaio, Erica M., Rybicki, Nancy, Rypel, Andrew, Sal, Sofia, Salgado, Beatriz, Santos, Flavio A. M., Savassi-Coutinho, Ana Paula, Scanga, Sara, Schmidt, Jochen, Schooley, Robert, Setiawan, Fakhrizal, Shao, Kwang-Tsao, Shaver, Gaius R., Sherman, Sally, Sherry, Thomas W., Siciński, Jacek, Sievers, Caya, da Silva, Ana Carolina, da Silva, Fernando Rodrigues, Silveira, Fabio L., Slingsby, Jasper, Smart, Tracey, Snell, Sara J., Soudzilovskaia, Nadejda A., Souza, Gabriel B. G., Souza, Flaviana Maluf, Souza, Vinícius Castro, Stallings, Christopher D., Stanforth, Rowan, Stanley, Emily H., Sterza, José Mauro, Stevens, Maarten, Stuart-Smith, Rick, Suarez, Yzel Rondon, Supp, Sarah, Tamashiro, Jorge Yoshio, Tarigan, Sukmaraharja, Thiede, Gary P., Thorn, Simon, Tolvanen, Anne, Toniato, Maria Teresa Zugliani, Totland, Ørjan, Twilley, Robert R., Vaitkus, Gediminas, Valdivia, Nelson, Vallejo, Martha Isabel, Valone, Thomas J., Van Colen, Carl, Vanaverbeke, Jan, Venturoli, Fabio, Verheye, Hans M., Vianna, Marcelo, Vieira, Rui P., Vrška, Tomáš, Vu, Con Quang, Van Vu, Lien, Waide, Robert B., Waldock, Conor, Watts, Dave, Webb, Sara, Wesołowski, Tomasz, White, Ethan P., Widdicombe, Claire E., Wilgers, Dustin, Williams, Richard, Williams, Stefan B., Williamson, Mark, Willig, Michael R., Willis, Trevor J., Wipf, Sonja, Woods, Kerry D., Woehler, Eric J., Zawada, Kyle, and Zettler, Michael L.

Published
2018

11. N-representability of the target density in Frozen-Density Embedding Theory based methods: Numerical significance and its relation to electronic polarization.

Author

Ricardi, Niccolò, González-Espinoza, Cristina E., and Wesołowski, Tomasz Adam

Subjects
EIGENVALUE equations, DENSITY
Abstract

The accuracy of any observable derived from multi-scale simulations based on Frozen-Density Embedding Theory (FDET) is affected by two inseparable factors: (i) the approximation for the E xcT nad [ ρ A , ρ B ] component of the FDET energy functional and (ii) the choice of the density ρB(r) for which the FDET eigenvalue equation for the embedded wavefunction is solved. A procedure is proposed to estimate the relative significance of these two factors. Numerical examples are given for four weakly bound intermolecular complexes. It is shown that the violation of the non-negativity condition is the principal source of error in the FDET energy if ρB is the density of the isolated environment, i.e., it is generated without taking into account the interactions with the embedded species. Reduction of both the magnitude of the violation of the non-negativity condition and the error in the FDET energy can be pragmatically achieved by means of the explicit treatment of the electronic polarization of the environment. [ABSTRACT FROM AUTHOR]

Published
2022
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12. Computer User Verification Based on Typing Habits and Finger-Knuckle Analysis

Author

Safaverdi, Hossein, Wesolowski, Tomasz Emanuel, Doroz, Rafal, Wrobel, Krzysztof, Porwik, Piotr, Hutchison, David, Series Editor, Kanade, Takeo, Series Editor, Kittler, Josef, Series Editor, Kleinberg, Jon M., Series Editor, Mattern, Friedemann, Series Editor, Mitchell, John C., Series Editor, Naor, Moni, Series Editor, Pandu Rangan, C., Series Editor, Steffen, Bernhard, Series Editor, Terzopoulos, Demetri, Series Editor, Tygar, Doug, Series Editor, Weikum, Gerhard, Series Editor, Nguyen, Ngoc Thanh, editor, Papadopoulos, George A., editor, Jędrzejowicz, Piotr, editor, Trawiński, Bogdan, editor, and Vossen, Gottfried, editor

Published
2017
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13. Keystroke Dynamics and Finger Knuckle Imaging Fusion for Continuous User Verification

Author

Wesołowski, Tomasz Emanuel, Doroz, Rafal, Wrobel, Krzysztof, Safaverdi, Hossein, Hutchison, David, Series editor, Kanade, Takeo, Series editor, Kittler, Josef, Series editor, Kleinberg, Jon M., Series editor, Mattern, Friedemann, Series editor, Mitchell, John C., Series editor, Naor, Moni, Series editor, Pandu Rangan, C., Series editor, Steffen, Bernhard, Series editor, Terzopoulos, Demetri, Series editor, Tygar, Doug, Series editor, Weikum, Gerhard, Series editor, Saeed, Khalid, editor, Homenda, Władysław, editor, and Chaki, Rituparna, editor

Published
2017
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17. Computer User Profiling Based on Keystroke Analysis

Author

Wesołowski, Tomasz Emanuel, Porwik, Piotr, Kacprzyk, Janusz, Series editor, Pal, Nikhil R., Advisory editor, Bello Perez, Rafael, Advisory editor, Corchado, Emilio S., Advisory editor, Hagras, Hani, Advisory editor, Kóczy, László T., Advisory editor, Kreinovich, Vladik, Advisory editor, Lin, Chin-Teng, Advisory editor, Lu, Jie, Advisory editor, Melin, Patricia, Advisory editor, Nedjah, Nadia, Advisory editor, Nguyen, Ngoc Thanh, Advisory editor, Wang, Jun, Advisory editor, Chaki, Rituparna, editor, Cortesi, Agostino, editor, Saeed, Khalid, editor, and Chaki, Nabendu, editor

Published
2016
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20. Keystroke Data Classification for Computer User Profiling and Verification

Author

Wesołowski, Tomasz Emanuel, Porwik, Piotr, Hutchison, David, Series editor, Kanade, Takeo, Series editor, Kittler, Josef, Series editor, Kleinberg, Jon M., Series editor, Mattern, Friedemann, Series editor, Mitchell, John C., Series editor, Naor, Moni, Series editor, Pandu Rangan, C., Series editor, Steffen, Bernhard, Series editor, Terzopoulos, Demetri, Series editor, Tygar, Doug, Series editor, Weikum, Gerhard, Series editor, Núñez, Manuel, editor, Nguyen, Ngoc Thanh, editor, Camacho, David, editor, and Trawiński, Bogdan, editor

Published
2015
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27. Shifts in Excitation Energies Induced by Hydrogen Bonding: A Comparison of the Embedding and Supermolecular Time-Dependent Density Functional Theory Calculations with the Equation-of-Motion Coupled-Cluster Results

Author

Fradelos, Georgios, Lutz, Jesse J., Wesołowski, Tomasz A., Piecuch, Piotr, Włoch, Marta, Kroto, Harold W., editor, Hoggan, Philip E., editor, Brändas, Erkki J., editor, Maruani, Jean, editor, Piecuch, Piotr, editor, and Delgado-Barrio, Gerardo, editor

Published
2012
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28. A Computational Assessment of a Blood Vessel’s Compliance: A Procedure Based on Computed Tomography Coronary Angiography

Author

Porwik, Piotr, Sosnowski, Maciej, Wesolowski, Tomasz, Wrobel, Krzysztof, Hutchison, David, Series editor, Kanade, Takeo, Series editor, Kittler, Josef, Series editor, Kleinberg, Jon M., Series editor, Mattern, Friedemann, Series editor, Mitchell, John C., Series editor, Naor, Moni, Series editor, Nierstrasz, Oscar, Series editor, Pandu Rangan, C., Series editor, Steffen, Bernhard, Series editor, Sudan, Madhu, Series editor, Terzopoulos, Demetri, Series editor, Tygar, Doug, Series editor, Vardi, Moshe Y., Series editor, Weikum, Gerhard, Series editor, Goebel, Randy, editor, Siekmann, Jörg, editor, Wahlster, Wolfgang, editor, Corchado, Emilio, editor, Kurzyński, Marek, editor, and Woźniak, Michał, editor

Published
2011
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30. Reproductive success of the wood warbler Phylloscopus sibilatrix varies across Europe

Author

Maag, Nino, primary, Burgess, Malcolm D., additional, Maziarz, Marta, additional, Lüpold, Shannon, additional, Mallord, John W., additional, Broughton, Richard K., additional, Cristinacce, Andrew, additional, Arlettaz, Raphaël, additional, Carlotti, Sandro, additional, Castello, Joan, additional, Davis, Tony, additional, Gerber, Michael, additional, Grendelmeier, Alex, additional, Orsman, Christopher J., additional, Riess, Michael, additional, Stelbrink, Pablo, additional, Wesołowski, Tomasz, additional, Züst, Zephyr, additional, and Pasinelli, Gilberto, additional

Published
2022
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39. Reproductive success of the wood warbler Phylloscopus sibilatrix varies across Europe

Author

Maag, Nino, Burgess, Malcolm D., Maziarz, Marta, Lüpold, Shannon, Mallord, John W., Broughton, Richard K., Cristinacce, Andrew, Arlettaz, Raphaël, Carlotti, Sandro, Castello, Joan, Davis, Tony, Gerber, Michael, Grendelmeier, Alex, Orsman, Christopher J., Riess, Michael, Stelbrink, Pablo, Wesołowski, Tomasz, Züst, Zephyr, Pasinelli, Gilberto, Maag, Nino, Burgess, Malcolm D., Maziarz, Marta, Lüpold, Shannon, Mallord, John W., Broughton, Richard K., Cristinacce, Andrew, Arlettaz, Raphaël, Carlotti, Sandro, Castello, Joan, Davis, Tony, Gerber, Michael, Grendelmeier, Alex, Orsman, Christopher J., Riess, Michael, Stelbrink, Pablo, Wesołowski, Tomasz, Züst, Zephyr, and Pasinelli, Gilberto

Abstract

Differences in population trends across a species' breeding range are ultimately linked to variation in demographic rates. In small songbirds, demographic rates related to fecundity typically have strong effects on population trends. Populations of a forest songbird, the wood warbler Phylloscopus sibilatrix, have been declining in many but not all regions of the European breeding range. We investigated if clutch size, hatching rate, nest survival and number of fledglings vary across Europe, and if nest survival is related to differences in the regionally dominant nest predator class (birds versus mammals). From 2009 to 2020, we monitored 1896 nests and used cameras at a subsample of 645 nests in six study regions: the United Kingdom (mid-Wales, Dartmoor, the New Forest), Germany (Hessen), Switzerland (Jura mountains) and Poland (Białowieża National Park). Number of fledglings was lowest in the New Forest (1.43 ± CI 0.23), intermediate in Jura (2.41 ± 0.31) and Białowieża (2.26 ± 0.24) and highest in mid-Wales (3.02 ± 0.48) and Dartmoor (2.92 ± 0.32). The reason for low reproductive success in the New Forest, Jura and Białowieża was low nest survival, and large clutch sizes in Białowieża did not compensate for high nest losses. High reproductive success in mid-Wales and Dartmoor was due to high nest survival and large clutch sizes. Overall predation rates were similar everywhere despite variation between the regions in the dominant nest predator class. Unsuccessful nests in mid-Wales were mainly predated by birds; in Dartmoor, the New Forest, Hessen and Jura similarly by birds and mammals; and in Białowieża exclusively by mammals. Regional reproductive success does not match the population trends recently reported for the wood warbler in the six study regions (i.e. high reproduction ≠ positive trend). Annual survival may be a decisive factor, but it is difficult to quantify for a nomadic species such as the wood warbler that rarely returns to the same breeding locati

Published
2022

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