Recent progress in orbital-free density functional theory /:
This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional th...
Gespeichert in:
| Weitere Verfasser: | , |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Hoboken, New Jersey :
World Scientific,
2013.
|
| Schriftenreihe: | Recent advances in computational chemistry ;
v. 6. |
| Schlagworte: | |
| Online-Zugang: | DE-862 DE-863 |
| Zusammenfassung: | This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory. The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research. |
| Beschreibung: | 1 online resource. |
| Bibliographie: | Includes bibliographical references and indexes. |
| ISBN: | 9789814436731 9814436739 1299556345 9781299556348 |
Internformat
MARC
| LEADER | 00000cam a2200000 a 4500 | ||
|---|---|---|---|
| 001 | ZDB-4-EBA-ocn842882091 | ||
| 003 | OCoLC | ||
| 005 | 20241004212047.0 | ||
| 006 | m o d | ||
| 007 | cr cnu---unuuu | ||
| 008 | 130510s2013 nju ob 001 0 eng d | ||
| 010 | |a 2012046733 | ||
| 040 | |a IDEBK |b eng |e pn |c IDEBK |d STF |d OCLCO |d N$T |d YDXCP |d OCLCF |d OCLCO |d GGVRL |d OCLCQ |d AGLDB |d ZCU |d MERUC |d ESU |d OCLCQ |d U3W |d OCLCQ |d VTS |d ICG |d INT |d VT2 |d OCLCQ |d WYU |d JBG |d TKN |d OCLCQ |d DKC |d AU@ |d OCLCQ |d M8D |d UKAHL |d OCLCO |d OCLCQ |d OCLCO |d OCLCQ |d OCLCL | ||
| 019 | |a 845515876 |a 1055388970 |a 1065840040 |a 1081281941 |a 1228567629 | ||
| 020 | |a 9789814436731 |q (electronic bk.) | ||
| 020 | |a 9814436739 |q (electronic bk.) | ||
| 020 | |a 1299556345 |q (electronic bk.) | ||
| 020 | |a 9781299556348 |q (electronic bk.) | ||
| 020 | |z 9789814436724 |q (hardcover ; |q alk. paper) | ||
| 020 | |z 9814436720 |q (hardcover ; |q alk. paper) | ||
| 035 | |a (OCoLC)842882091 |z (OCoLC)845515876 |z (OCoLC)1055388970 |z (OCoLC)1065840040 |z (OCoLC)1081281941 |z (OCoLC)1228567629 | ||
| 050 | 4 | |a QD462.6.D45 |b R45 2013eb | |
| 072 | 7 | |a SCI |x 013050 |2 bisacsh | |
| 082 | 7 | |a 541/.28 |2 23 | |
| 049 | |a MAIN | ||
| 245 | 0 | 0 | |a Recent progress in orbital-free density functional theory / |c edited by Tomasz A Wesolowski, University of Geneva, Switzerland, Yan Alexander Wang, University of British Columbia, Canada. |
| 260 | |a Hoboken, New Jersey : |b World Scientific, |c 2013. | ||
| 300 | |a 1 online resource. | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 490 | 1 | |a Recent advances in computational chemistry ; |v v. 6 | |
| 588 | 0 | |a Print version record. | |
| 504 | |a Includes bibliographical references and indexes. | ||
| 520 | |a This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory. The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research. | ||
| 505 | 0 | |a 1. From the Hohenberg-Kohn theory to the Kohn-Sham equations / Y.A. Wang & P. Xiang -- 2. Accurate computation of the non-interacting kinetic Energy from electron densities / F.A. Bulat & W. Yang -- 3. The single-particle kinetic energy of many-Fermion systems: transcending the Thomas-Fermi plus von Weizsäcker method / G.G.N. Angilella & N.H. March -- 4. An orbital free ab initio method: applications to liquid metals and clusters / A. Aguado [and others] -- 5. Electronic structure calculations at macroscopic scales using orbital-free DFT / B.G. Radhakrishnan & V. Gavini -- 6. Properties of hot and dense matter by orbital-free molecular dynamics / F. Lambert [and others] -- 7. Shell-correction and orbital-free density-functional methods for finite systems / C. Yannouleas & U. Landman -- 8. Finite element approximations in orbital-free density functional theory / H. Chen & A. Zhou -- 9. Non-additive kinetic energy and potential in analytically solvable systems and their approximated counterparts / T.A. Wesolowski & A. Savin -- 10. Towards the description of covalent bonds in subsystem density-functional theory / Ch. R. Jacob & L. Visscher -- 11. Orbital-free embedding calculations of electronic spectra / J. Neugebauer -- 12. On the principal difference between the exact and approximate frozen-density embedding theory / O.V. Gritsenko -- 13. Analytic approach and Monte Carlo aampling for electron correlations / L.M. Ghiringhelli & L. Delle Site -- 14. Kinetic energy and Fisher information / Á. Nagy 15. Quantum fluctuations, dequantization, information theory and kinetic-energy functionals / I.P. Hamilton, R.A. Mosna & L. Delle Site -- 16. Semilocal approximations for the kinetic energy / F. Tran & T.A. Wesolowski. | |
| 650 | 0 | |a Density functionals. |0 http://id.loc.gov/authorities/subjects/sh85036851 | |
| 650 | 0 | |a Chemistry |x Mathematics. |0 http://id.loc.gov/authorities/subjects/sh2005000963 | |
| 650 | 0 | |a Atomic orbitals. |0 http://id.loc.gov/authorities/subjects/sh85009319 | |
| 650 | 6 | |a Fonctionnelles densité. | |
| 650 | 6 | |a Orbitales atomiques. | |
| 650 | 7 | |a SCIENCE |x Chemistry |x Physical & Theoretical. |2 bisacsh | |
| 650 | 7 | |a Atomic orbitals |2 fast | |
| 650 | 7 | |a Chemistry |x Mathematics |2 fast | |
| 650 | 7 | |a Density functionals |2 fast | |
| 700 | 1 | |a Wesolowski, Tomasz A. |0 http://id.loc.gov/authorities/names/n2013003432 | |
| 700 | 1 | |a Wang, Yan Alexander. |0 http://id.loc.gov/authorities/names/n2013003433 | |
| 758 | |i has work: |a Recent progress in orbital-free density functional theory (Text) |1 https://id.oclc.org/worldcat/entity/E39PCG9cJCP7vXXYbJP3K9PWWC |4 https://id.oclc.org/worldcat/ontology/hasWork | ||
| 776 | 0 | 8 | |i Print version: |a Wesolowski, Tomasz A. |t RECENT PROGRESS IN ORBITAL-FREE DENSITY FUNCTIONAL THEORY. |d WSPC 2013 |z 1299556345 |
| 830 | 0 | |a Recent advances in computational chemistry ; |v v. 6. |0 http://id.loc.gov/authorities/names/n95101491 | |
| 966 | 4 | 0 | |l DE-862 |p ZDB-4-EBA |q FWS_PDA_EBA |u https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=575385 |3 Volltext |
| 966 | 4 | 0 | |l DE-863 |p ZDB-4-EBA |q FWS_PDA_EBA |u https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=575385 |3 Volltext |
| 938 | |a Askews and Holts Library Services |b ASKH |n AH25243960 | ||
| 938 | |a EBSCOhost |b EBSC |n 575385 | ||
| 938 | |a Cengage Learning |b GVRL |n GVRL8RAK | ||
| 938 | |a ProQuest MyiLibrary Digital eBook Collection |b IDEB |n cis25409826 | ||
| 938 | |a YBP Library Services |b YANK |n 10697898 | ||
| 994 | |a 92 |b GEBAY | ||
| 912 | |a ZDB-4-EBA | ||
| 049 | |a DE-862 | ||
| 049 | |a DE-863 | ||
Datensatz im Suchindex
| DE-BY-FWS_katkey | ZDB-4-EBA-ocn842882091 |
|---|---|
| _version_ | 1826942010095828992 |
| adam_text | |
| any_adam_object | |
| author2 | Wesolowski, Tomasz A. Wang, Yan Alexander |
| author2_role | |
| author2_variant | t a w ta taw y a w ya yaw |
| author_GND | http://id.loc.gov/authorities/names/n2013003432 http://id.loc.gov/authorities/names/n2013003433 |
| author_facet | Wesolowski, Tomasz A. Wang, Yan Alexander |
| author_sort | Wesolowski, Tomasz A. |
| building | Verbundindex |
| bvnumber | localFWS |
| callnumber-first | Q - Science |
| callnumber-label | QD462 |
| callnumber-raw | QD462.6.D45 R45 2013eb |
| callnumber-search | QD462.6.D45 R45 2013eb |
| callnumber-sort | QD 3462.6 D45 R45 42013EB |
| callnumber-subject | QD - Chemistry |
| collection | ZDB-4-EBA |
| contents | 1. From the Hohenberg-Kohn theory to the Kohn-Sham equations / Y.A. Wang & P. Xiang -- 2. Accurate computation of the non-interacting kinetic Energy from electron densities / F.A. Bulat & W. Yang -- 3. The single-particle kinetic energy of many-Fermion systems: transcending the Thomas-Fermi plus von Weizsäcker method / G.G.N. Angilella & N.H. March -- 4. An orbital free ab initio method: applications to liquid metals and clusters / A. Aguado [and others] -- 5. Electronic structure calculations at macroscopic scales using orbital-free DFT / B.G. Radhakrishnan & V. Gavini -- 6. Properties of hot and dense matter by orbital-free molecular dynamics / F. Lambert [and others] -- 7. Shell-correction and orbital-free density-functional methods for finite systems / C. Yannouleas & U. Landman -- 8. Finite element approximations in orbital-free density functional theory / H. Chen & A. Zhou -- 9. Non-additive kinetic energy and potential in analytically solvable systems and their approximated counterparts / T.A. Wesolowski & A. Savin -- 10. Towards the description of covalent bonds in subsystem density-functional theory / Ch. R. Jacob & L. Visscher -- 11. Orbital-free embedding calculations of electronic spectra / J. Neugebauer -- 12. On the principal difference between the exact and approximate frozen-density embedding theory / O.V. Gritsenko -- 13. Analytic approach and Monte Carlo aampling for electron correlations / L.M. Ghiringhelli & L. Delle Site -- 14. Kinetic energy and Fisher information / Á. Nagy 15. Quantum fluctuations, dequantization, information theory and kinetic-energy functionals / I.P. Hamilton, R.A. Mosna & L. Delle Site -- 16. Semilocal approximations for the kinetic energy / F. Tran & T.A. Wesolowski. |
| ctrlnum | (OCoLC)842882091 |
| dewey-full | 541/.28 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541/.28 |
| dewey-search | 541/.28 |
| dewey-sort | 3541 228 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
| format | Electronic eBook |
| fullrecord | <?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>05679cam a2200649 a 4500</leader><controlfield tag="001">ZDB-4-EBA-ocn842882091</controlfield><controlfield tag="003">OCoLC</controlfield><controlfield tag="005">20241004212047.0</controlfield><controlfield tag="006">m o d </controlfield><controlfield tag="007">cr cnu---unuuu</controlfield><controlfield tag="008">130510s2013 nju ob 001 0 eng d</controlfield><datafield tag="010" ind1=" " ind2=" "><subfield code="a"> 2012046733</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">IDEBK</subfield><subfield code="b">eng</subfield><subfield code="e">pn</subfield><subfield code="c">IDEBK</subfield><subfield code="d">STF</subfield><subfield code="d">OCLCO</subfield><subfield code="d">N$T</subfield><subfield code="d">YDXCP</subfield><subfield code="d">OCLCF</subfield><subfield code="d">OCLCO</subfield><subfield code="d">GGVRL</subfield><subfield code="d">OCLCQ</subfield><subfield code="d">AGLDB</subfield><subfield code="d">ZCU</subfield><subfield code="d">MERUC</subfield><subfield code="d">ESU</subfield><subfield code="d">OCLCQ</subfield><subfield code="d">U3W</subfield><subfield code="d">OCLCQ</subfield><subfield code="d">VTS</subfield><subfield code="d">ICG</subfield><subfield code="d">INT</subfield><subfield code="d">VT2</subfield><subfield code="d">OCLCQ</subfield><subfield code="d">WYU</subfield><subfield code="d">JBG</subfield><subfield code="d">TKN</subfield><subfield code="d">OCLCQ</subfield><subfield code="d">DKC</subfield><subfield code="d">AU@</subfield><subfield code="d">OCLCQ</subfield><subfield code="d">M8D</subfield><subfield code="d">UKAHL</subfield><subfield code="d">OCLCO</subfield><subfield code="d">OCLCQ</subfield><subfield code="d">OCLCO</subfield><subfield code="d">OCLCQ</subfield><subfield code="d">OCLCL</subfield></datafield><datafield tag="019" ind1=" " ind2=" "><subfield code="a">845515876</subfield><subfield code="a">1055388970</subfield><subfield code="a">1065840040</subfield><subfield code="a">1081281941</subfield><subfield code="a">1228567629</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">9789814436731</subfield><subfield code="q">(electronic bk.)</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">9814436739</subfield><subfield code="q">(electronic bk.)</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">1299556345</subfield><subfield code="q">(electronic bk.)</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">9781299556348</subfield><subfield code="q">(electronic bk.)</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="z">9789814436724</subfield><subfield code="q">(hardcover ;</subfield><subfield code="q">alk. paper)</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="z">9814436720</subfield><subfield code="q">(hardcover ;</subfield><subfield code="q">alk. paper)</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)842882091</subfield><subfield code="z">(OCoLC)845515876</subfield><subfield code="z">(OCoLC)1055388970</subfield><subfield code="z">(OCoLC)1065840040</subfield><subfield code="z">(OCoLC)1081281941</subfield><subfield code="z">(OCoLC)1228567629</subfield></datafield><datafield tag="050" ind1=" " ind2="4"><subfield code="a">QD462.6.D45</subfield><subfield code="b">R45 2013eb</subfield></datafield><datafield tag="072" ind1=" " ind2="7"><subfield code="a">SCI</subfield><subfield code="x">013050</subfield><subfield code="2">bisacsh</subfield></datafield><datafield tag="082" ind1="7" ind2=" "><subfield code="a">541/.28</subfield><subfield code="2">23</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">MAIN</subfield></datafield><datafield tag="245" ind1="0" ind2="0"><subfield code="a">Recent progress in orbital-free density functional theory /</subfield><subfield code="c">edited by Tomasz A Wesolowski, University of Geneva, Switzerland, Yan Alexander Wang, University of British Columbia, Canada.</subfield></datafield><datafield tag="260" ind1=" " ind2=" "><subfield code="a">Hoboken, New Jersey :</subfield><subfield code="b">World Scientific,</subfield><subfield code="c">2013.</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">1 online resource.</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">computer</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">online resource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="490" ind1="1" ind2=" "><subfield code="a">Recent advances in computational chemistry ;</subfield><subfield code="v">v. 6</subfield></datafield><datafield tag="588" ind1="0" ind2=" "><subfield code="a">Print version record.</subfield></datafield><datafield tag="504" ind1=" " ind2=" "><subfield code="a">Includes bibliographical references and indexes.</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory. The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.</subfield></datafield><datafield tag="505" ind1="0" ind2=" "><subfield code="a">1. From the Hohenberg-Kohn theory to the Kohn-Sham equations / Y.A. Wang & P. Xiang -- 2. Accurate computation of the non-interacting kinetic Energy from electron densities / F.A. Bulat & W. Yang -- 3. The single-particle kinetic energy of many-Fermion systems: transcending the Thomas-Fermi plus von Weizsäcker method / G.G.N. Angilella & N.H. March -- 4. An orbital free ab initio method: applications to liquid metals and clusters / A. Aguado [and others] -- 5. Electronic structure calculations at macroscopic scales using orbital-free DFT / B.G. Radhakrishnan & V. Gavini -- 6. Properties of hot and dense matter by orbital-free molecular dynamics / F. Lambert [and others] -- 7. Shell-correction and orbital-free density-functional methods for finite systems / C. Yannouleas & U. Landman -- 8. Finite element approximations in orbital-free density functional theory / H. Chen & A. Zhou -- 9. Non-additive kinetic energy and potential in analytically solvable systems and their approximated counterparts / T.A. Wesolowski & A. Savin -- 10. Towards the description of covalent bonds in subsystem density-functional theory / Ch. R. Jacob & L. Visscher -- 11. Orbital-free embedding calculations of electronic spectra / J. Neugebauer -- 12. On the principal difference between the exact and approximate frozen-density embedding theory / O.V. Gritsenko -- 13. Analytic approach and Monte Carlo aampling for electron correlations / L.M. Ghiringhelli & L. Delle Site -- 14. Kinetic energy and Fisher information / Á. Nagy 15. Quantum fluctuations, dequantization, information theory and kinetic-energy functionals / I.P. Hamilton, R.A. Mosna & L. Delle Site -- 16. Semilocal approximations for the kinetic energy / F. Tran & T.A. Wesolowski.</subfield></datafield><datafield tag="650" ind1=" " ind2="0"><subfield code="a">Density functionals.</subfield><subfield code="0">http://id.loc.gov/authorities/subjects/sh85036851</subfield></datafield><datafield tag="650" ind1=" " ind2="0"><subfield code="a">Chemistry</subfield><subfield code="x">Mathematics.</subfield><subfield code="0">http://id.loc.gov/authorities/subjects/sh2005000963</subfield></datafield><datafield tag="650" ind1=" " ind2="0"><subfield code="a">Atomic orbitals.</subfield><subfield code="0">http://id.loc.gov/authorities/subjects/sh85009319</subfield></datafield><datafield tag="650" ind1=" " ind2="6"><subfield code="a">Fonctionnelles densité.</subfield></datafield><datafield tag="650" ind1=" " ind2="6"><subfield code="a">Orbitales atomiques.</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">SCIENCE</subfield><subfield code="x">Chemistry</subfield><subfield code="x">Physical & Theoretical.</subfield><subfield code="2">bisacsh</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Atomic orbitals</subfield><subfield code="2">fast</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Chemistry</subfield><subfield code="x">Mathematics</subfield><subfield code="2">fast</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Density functionals</subfield><subfield code="2">fast</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Wesolowski, Tomasz A.</subfield><subfield code="0">http://id.loc.gov/authorities/names/n2013003432</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Wang, Yan Alexander.</subfield><subfield code="0">http://id.loc.gov/authorities/names/n2013003433</subfield></datafield><datafield tag="758" ind1=" " ind2=" "><subfield code="i">has work:</subfield><subfield code="a">Recent progress in orbital-free density functional theory (Text)</subfield><subfield code="1">https://id.oclc.org/worldcat/entity/E39PCG9cJCP7vXXYbJP3K9PWWC</subfield><subfield code="4">https://id.oclc.org/worldcat/ontology/hasWork</subfield></datafield><datafield tag="776" ind1="0" ind2="8"><subfield code="i">Print version:</subfield><subfield code="a">Wesolowski, Tomasz A.</subfield><subfield code="t">RECENT PROGRESS IN ORBITAL-FREE DENSITY FUNCTIONAL THEORY.</subfield><subfield code="d">WSPC 2013</subfield><subfield code="z">1299556345</subfield></datafield><datafield tag="830" ind1=" " ind2="0"><subfield code="a">Recent advances in computational chemistry ;</subfield><subfield code="v">v. 6.</subfield><subfield code="0">http://id.loc.gov/authorities/names/n95101491</subfield></datafield><datafield tag="966" ind1="4" ind2="0"><subfield code="l">DE-862</subfield><subfield code="p">ZDB-4-EBA</subfield><subfield code="q">FWS_PDA_EBA</subfield><subfield code="u">https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=575385</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="966" ind1="4" ind2="0"><subfield code="l">DE-863</subfield><subfield code="p">ZDB-4-EBA</subfield><subfield code="q">FWS_PDA_EBA</subfield><subfield code="u">https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=575385</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="938" ind1=" " ind2=" "><subfield code="a">Askews and Holts Library Services</subfield><subfield code="b">ASKH</subfield><subfield code="n">AH25243960</subfield></datafield><datafield tag="938" ind1=" " ind2=" "><subfield code="a">EBSCOhost</subfield><subfield code="b">EBSC</subfield><subfield code="n">575385</subfield></datafield><datafield tag="938" ind1=" " ind2=" "><subfield code="a">Cengage Learning</subfield><subfield code="b">GVRL</subfield><subfield code="n">GVRL8RAK</subfield></datafield><datafield tag="938" ind1=" " ind2=" "><subfield code="a">ProQuest MyiLibrary Digital eBook Collection</subfield><subfield code="b">IDEB</subfield><subfield code="n">cis25409826</subfield></datafield><datafield tag="938" ind1=" " ind2=" "><subfield code="a">YBP Library Services</subfield><subfield code="b">YANK</subfield><subfield code="n">10697898</subfield></datafield><datafield tag="994" ind1=" " ind2=" "><subfield code="a">92</subfield><subfield code="b">GEBAY</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">ZDB-4-EBA</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-862</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-863</subfield></datafield></record></collection> |
| id | ZDB-4-EBA-ocn842882091 |
| illustrated | Not Illustrated |
| indexdate | 2025-03-18T14:21:12Z |
| institution | BVB |
| isbn | 9789814436731 9814436739 1299556345 9781299556348 |
| language | English |
| lccn | 2012046733 |
| oclc_num | 842882091 |
| open_access_boolean | |
| owner | MAIN DE-862 DE-BY-FWS DE-863 DE-BY-FWS |
| owner_facet | MAIN DE-862 DE-BY-FWS DE-863 DE-BY-FWS |
| physical | 1 online resource. |
| psigel | ZDB-4-EBA FWS_PDA_EBA ZDB-4-EBA |
| publishDate | 2013 |
| publishDateSearch | 2013 |
| publishDateSort | 2013 |
| publisher | World Scientific, |
| record_format | marc |
| series | Recent advances in computational chemistry ; |
| series2 | Recent advances in computational chemistry ; |
| spelling | Recent progress in orbital-free density functional theory / edited by Tomasz A Wesolowski, University of Geneva, Switzerland, Yan Alexander Wang, University of British Columbia, Canada. Hoboken, New Jersey : World Scientific, 2013. 1 online resource. text txt rdacontent computer c rdamedia online resource cr rdacarrier Recent advances in computational chemistry ; v. 6 Print version record. Includes bibliographical references and indexes. This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory. The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research. 1. From the Hohenberg-Kohn theory to the Kohn-Sham equations / Y.A. Wang & P. Xiang -- 2. Accurate computation of the non-interacting kinetic Energy from electron densities / F.A. Bulat & W. Yang -- 3. The single-particle kinetic energy of many-Fermion systems: transcending the Thomas-Fermi plus von Weizsäcker method / G.G.N. Angilella & N.H. March -- 4. An orbital free ab initio method: applications to liquid metals and clusters / A. Aguado [and others] -- 5. Electronic structure calculations at macroscopic scales using orbital-free DFT / B.G. Radhakrishnan & V. Gavini -- 6. Properties of hot and dense matter by orbital-free molecular dynamics / F. Lambert [and others] -- 7. Shell-correction and orbital-free density-functional methods for finite systems / C. Yannouleas & U. Landman -- 8. Finite element approximations in orbital-free density functional theory / H. Chen & A. Zhou -- 9. Non-additive kinetic energy and potential in analytically solvable systems and their approximated counterparts / T.A. Wesolowski & A. Savin -- 10. Towards the description of covalent bonds in subsystem density-functional theory / Ch. R. Jacob & L. Visscher -- 11. Orbital-free embedding calculations of electronic spectra / J. Neugebauer -- 12. On the principal difference between the exact and approximate frozen-density embedding theory / O.V. Gritsenko -- 13. Analytic approach and Monte Carlo aampling for electron correlations / L.M. Ghiringhelli & L. Delle Site -- 14. Kinetic energy and Fisher information / Á. Nagy 15. Quantum fluctuations, dequantization, information theory and kinetic-energy functionals / I.P. Hamilton, R.A. Mosna & L. Delle Site -- 16. Semilocal approximations for the kinetic energy / F. Tran & T.A. Wesolowski. Density functionals. http://id.loc.gov/authorities/subjects/sh85036851 Chemistry Mathematics. http://id.loc.gov/authorities/subjects/sh2005000963 Atomic orbitals. http://id.loc.gov/authorities/subjects/sh85009319 Fonctionnelles densité. Orbitales atomiques. SCIENCE Chemistry Physical & Theoretical. bisacsh Atomic orbitals fast Chemistry Mathematics fast Density functionals fast Wesolowski, Tomasz A. http://id.loc.gov/authorities/names/n2013003432 Wang, Yan Alexander. http://id.loc.gov/authorities/names/n2013003433 has work: Recent progress in orbital-free density functional theory (Text) https://id.oclc.org/worldcat/entity/E39PCG9cJCP7vXXYbJP3K9PWWC https://id.oclc.org/worldcat/ontology/hasWork Print version: Wesolowski, Tomasz A. RECENT PROGRESS IN ORBITAL-FREE DENSITY FUNCTIONAL THEORY. WSPC 2013 1299556345 Recent advances in computational chemistry ; v. 6. http://id.loc.gov/authorities/names/n95101491 |
| spellingShingle | Recent progress in orbital-free density functional theory / Recent advances in computational chemistry ; 1. From the Hohenberg-Kohn theory to the Kohn-Sham equations / Y.A. Wang & P. Xiang -- 2. Accurate computation of the non-interacting kinetic Energy from electron densities / F.A. Bulat & W. Yang -- 3. The single-particle kinetic energy of many-Fermion systems: transcending the Thomas-Fermi plus von Weizsäcker method / G.G.N. Angilella & N.H. March -- 4. An orbital free ab initio method: applications to liquid metals and clusters / A. Aguado [and others] -- 5. Electronic structure calculations at macroscopic scales using orbital-free DFT / B.G. Radhakrishnan & V. Gavini -- 6. Properties of hot and dense matter by orbital-free molecular dynamics / F. Lambert [and others] -- 7. Shell-correction and orbital-free density-functional methods for finite systems / C. Yannouleas & U. Landman -- 8. Finite element approximations in orbital-free density functional theory / H. Chen & A. Zhou -- 9. Non-additive kinetic energy and potential in analytically solvable systems and their approximated counterparts / T.A. Wesolowski & A. Savin -- 10. Towards the description of covalent bonds in subsystem density-functional theory / Ch. R. Jacob & L. Visscher -- 11. Orbital-free embedding calculations of electronic spectra / J. Neugebauer -- 12. On the principal difference between the exact and approximate frozen-density embedding theory / O.V. Gritsenko -- 13. Analytic approach and Monte Carlo aampling for electron correlations / L.M. Ghiringhelli & L. Delle Site -- 14. Kinetic energy and Fisher information / Á. Nagy 15. Quantum fluctuations, dequantization, information theory and kinetic-energy functionals / I.P. Hamilton, R.A. Mosna & L. Delle Site -- 16. Semilocal approximations for the kinetic energy / F. Tran & T.A. Wesolowski. Density functionals. http://id.loc.gov/authorities/subjects/sh85036851 Chemistry Mathematics. http://id.loc.gov/authorities/subjects/sh2005000963 Atomic orbitals. http://id.loc.gov/authorities/subjects/sh85009319 Fonctionnelles densité. Orbitales atomiques. SCIENCE Chemistry Physical & Theoretical. bisacsh Atomic orbitals fast Chemistry Mathematics fast Density functionals fast |
| subject_GND | http://id.loc.gov/authorities/subjects/sh85036851 http://id.loc.gov/authorities/subjects/sh2005000963 http://id.loc.gov/authorities/subjects/sh85009319 |
| title | Recent progress in orbital-free density functional theory / |
| title_auth | Recent progress in orbital-free density functional theory / |
| title_exact_search | Recent progress in orbital-free density functional theory / |
| title_full | Recent progress in orbital-free density functional theory / edited by Tomasz A Wesolowski, University of Geneva, Switzerland, Yan Alexander Wang, University of British Columbia, Canada. |
| title_fullStr | Recent progress in orbital-free density functional theory / edited by Tomasz A Wesolowski, University of Geneva, Switzerland, Yan Alexander Wang, University of British Columbia, Canada. |
| title_full_unstemmed | Recent progress in orbital-free density functional theory / edited by Tomasz A Wesolowski, University of Geneva, Switzerland, Yan Alexander Wang, University of British Columbia, Canada. |
| title_short | Recent progress in orbital-free density functional theory / |
| title_sort | recent progress in orbital free density functional theory |
| topic | Density functionals. http://id.loc.gov/authorities/subjects/sh85036851 Chemistry Mathematics. http://id.loc.gov/authorities/subjects/sh2005000963 Atomic orbitals. http://id.loc.gov/authorities/subjects/sh85009319 Fonctionnelles densité. Orbitales atomiques. SCIENCE Chemistry Physical & Theoretical. bisacsh Atomic orbitals fast Chemistry Mathematics fast Density functionals fast |
| topic_facet | Density functionals. Chemistry Mathematics. Atomic orbitals. Fonctionnelles densité. Orbitales atomiques. SCIENCE Chemistry Physical & Theoretical. Atomic orbitals Chemistry Mathematics Density functionals |
| work_keys_str_mv | AT wesolowskitomasza recentprogressinorbitalfreedensityfunctionaltheory AT wangyanalexander recentprogressinorbitalfreedensityfunctionaltheory |